Salicylsäure — Etikett CAS 69-72-7

Salicylsäure

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v2 · 15.07.2026
SKU: ODCZ-69-72-7 Kategoria:
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3D-Modell Salicylic Acid, CAS 69-72-7, Summenformel C7H6O3, molare Masse 138.12 g/mol

Daten transkribiert aus regulatorischen Registern und Fachliteratur, unter Angabe von Quelle und Ausgabe. Sie ersetzen nicht das Sicherheitsdatenblatt des Lieferanten. Felder ohne hinterlegte Quelle sind als solche gekennzeichnet.

Chemische Übersicht: Salicylic AcidMolGod_OVERVIEW_1
SummenformelC7H6O3[1]
Molekulargewicht138.12 g/mol[1]
Schmelzpunkt158.6 °C[1]
Siedepunkt211 °C (20 mmHg)[1]
Dichte1.443 g/cm³[1][2]
LogP (Lipophilie)2.26[1]
pKa2.97[3]
IUPAC-Name2-hydroxybenzoic acid[1]
SMILESC1=CC=C(C(=C1)C(=O)O)O[1]
InChIKeyYGSDEFSMJLZEOE-UHFFFAOYSA-N[1]

Synonyme: salicylic acid · 2-Hydroxybenzoic acid · 69-72-7 · o-hydroxybenzoic acid · 2-Carboxyphenol

Datenquellen: PubChem (NLM/NIH), IUPAC Stability Constants Database (Pettit & Powell 1993)
Zuletzt aktualisiert: 2026-06-30

📚 Wissenschaftliche Referenzen (Chicago Author-Date) (3 Quellen)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Summenformel · Molekulargewicht · Schmelzpunkt · Siedepunkt · Dichte · LogP (Lipophilie) · IUPAC-Name · SMILES · InChIKey
  2. O'Neil, M.J., ed. The Merck Index: An Encyclopedia of Chemicals, Drugs, and Biologicals. 15th ed. Cambridge: Royal Society of Chemistry, 2013. dotyczy: Dichte
  3. Pettit, L.D., and K.J. Powell. IUPAC Stability Constants Database (SC-Database). Otley: Academic Software / IUPAC, 1993. dotyczy: pKa

WISSENSCHAFTLICHE FORSCHUNG

[1]EuropePMC2026
From signalling to resistance; delineating the multifaceted role of salicylic acid as the key modulator of biotic stress…
Bhar, A; Gupta, S; Banerjee, DB. 2026. "From signalling to resistance; delineating the multifaceted role of salicylic acid as the key modulator of biotic stress tolerance." Functional plant biology :
Zur vollständigen Studie ↗
[2]EuropePMC2026
Temperature stress-induced production of salicylic acid from endophytic <i>Aspergillus flavus</i> with its <i>in silico</i> and <i>in vitro</i> anti-inflammatory…
Saleem, A; Ahmad, S; Khattak, SU; Jalil, H. 2026. "Temperature stress-induced production of salicylic acid from endophytic <i>Aspergillus flavus</i> with its <i>in silico</i> a
Zur vollständigen Studie ↗
[3]EuropePMC2026
A Novel Retinoid and Salicylic Acid Topical Treatment for Moderate-Severe Acne.
Hornby, SB; Ly, YH; Obagi, ZA; Obagi, ZE. 2026. "A Novel Retinoid and Salicylic Acid Topical Treatment for Moderate-Severe Acne." Journal of drugs in dermatology : JDD. https://doi.org/10.36849/jdd.93
Zur vollständigen Studie ↗
[4]EuropePMC2026
The Protective Role of Salicylic Acid-Conjugated Chitosan Nanoparticles Against Cryodamage in Buffalo Semen.
Khalil, WA; Ismail, AA; Hassan, MAE; El-Harairy, MA. 2026. "The Protective Role of Salicylic Acid-Conjugated Chitosan Nanoparticles Against Cryodamage in Buffalo Semen." Reproduction in domestic anima
Zur vollständigen Studie ↗
[5]EuropePMC2026
Ascorbic and salicylic acid regulate antioxidant defense and drought stress responses in maize.
Abdul Khaliq, A; Naeem, MS; Din, KU; Ahmad, M. 2026. "Ascorbic and salicylic acid regulate antioxidant defense and drought stress responses in maize." Plant signaling & behavior. https://doi.org/10.10
Zur vollständigen Studie ↗
[6]EuropePMC2026
Combination therapy using Ciclopirox and Salicylic acid incorporated Chitosan lotion for onychomycosis treatment.
Mohandas, M; Raj, GS; Suresh, T; Jayaprakash, V. 2026. "Combination therapy using Ciclopirox and Salicylic acid incorporated Chitosan lotion for onychomycosis treatment." International journal of biol
Zur vollständigen Studie ↗
[7]EuropePMC2026
Combined application of hot water and salicylic acid treatment preserves postharvest quality of mangoes.
Singh, U; Darshan, D; Singh, SN; Bhushan, A. 2026. "Combined application of hot water and salicylic acid treatment preserves postharvest quality of mangoes." Scientific reports. https://doi.org/10.103
Zur vollständigen Studie ↗
[8]EuropePMC2026
Salicylic acid attenuates paclitaxel-induced toxicity by modulating interleukin expression: an <i>in vivo</i> study.
Al-Najar, F; Shahbazi, S; Reiisi, S; Saffar, B. 2026. "Salicylic acid attenuates paclitaxel-induced toxicity by modulating interleukin expression: an <i>in vivo</i> study." Drug and chemic
Zur vollständigen Studie ↗
📚 Wissenschaftliche Referenzen (Chicago Author-Date) 15 refs · 1 baz

MOLEKUŁA Bibliografie pro CAS (live aus 13+ Datenbanken)

Quellen: db:europepmc (15)

  1. db:europepmc Bhar, A; Gupta, S; Banerjee, DB. 2026. "From signalling to resistance; delineating the multifaceted role of salicylic acid as the key modulator of biotic stress tolerance." Functional plant biology : FPB. https://doi.org/10.1071/fp25406. →
  2. db:europepmc Saleem, A; Ahmad, S; Khattak, SU; Jalil, H. 2026. "Temperature stress-induced production of salicylic acid from endophytic <i>Aspergillus flavus</i> with its <i>in silico</i> and <i>in vitro</i> anti-inflammatory potential and promising effect in combination with ibuprofen." Frontiers in microbiology. https://doi.org/10.3389/fmicb.2026.1777668. →
  3. db:europepmc Hornby, SB; Ly, YH; Obagi, ZA; Obagi, ZE. 2026. "A Novel Retinoid and Salicylic Acid Topical Treatment for Moderate-Severe Acne." Journal of drugs in dermatology : JDD. https://doi.org/10.36849/jdd.9390. →
  4. db:europepmc Khalil, WA; Ismail, AA; Hassan, MAE; El-Harairy, MA. 2026. "The Protective Role of Salicylic Acid-Conjugated Chitosan Nanoparticles Against Cryodamage in Buffalo Semen." Reproduction in domestic animals = Zuchthygiene. https://doi.org/10.1111/rda.70247. →
  5. db:europepmc Abdul Khaliq, A; Naeem, MS; Din, KU; Ahmad, M. 2026. "Ascorbic and salicylic acid regulate antioxidant defense and drought stress responses in maize." Plant signaling & behavior. https://doi.org/10.1080/15592324.2026.2664295. →
  6. db:europepmc Mohandas, M; Raj, GS; Suresh, T; Jayaprakash, V. 2026. "Combination therapy using Ciclopirox and Salicylic acid incorporated Chitosan lotion for onychomycosis treatment." International journal of biological macromolecules. https://doi.org/10.1016/j.ijbiomac.2026.152906. →
  7. db:europepmc Singh, U; Darshan, D; Singh, SN; Bhushan, A. 2026. "Combined application of hot water and salicylic acid treatment preserves postharvest quality of mangoes." Scientific reports. https://doi.org/10.1038/s41598-026-57333-4. →
  8. db:europepmc Al-Najar, F; Shahbazi, S; Reiisi, S; Saffar, B. 2026. "Salicylic acid attenuates paclitaxel-induced toxicity by modulating interleukin expression: an <i>in vivo</i> study." Drug and chemical toxicology. https://doi.org/10.1080/01480545.2025.2593476. →
  9. db:europepmc Safaiefar, P; Reiisi, S; Haghi, M; Shirian, S. 2026. "A PVA/chitosan/gelatin scaffold incorporating salicylic acid-loaded TiO₂ nanoparticles enhances collagen I expression and accelerates cutaneous wound repair in mice." Biotechnology progress. https://doi.org/10.1002/btpr.88500. →
  10. db:europepmc Jangra, M; Devi, S; Satpal, S; Ahlawat, YK. 2026. "Salicylic acid and silicon cross talk influence physiological and biochemical attributes of sorghum under salinity stress." Scientific reports. https://doi.org/10.1038/s41598-026-56646-8. →
  11. db:europepmc Mateo-Bonmatí, E. 2026. "A chromatin reader connects salicylic acid signaling to the RNA polymerase II gearbox in plants." Developmental cell. https://doi.org/10.1016/j.devcel.2026.04.009. →
  12. db:europepmc Lima, MRN; Nguyen, NQ; Safi, L; Gill, T. 2026. "Tailored dual release of retinol and salicylic acid from salicylate-based poly(anhydride-ester) microspheres with tunable degradation profiles." International journal of pharmaceutics. https://doi.org/10.1016/j.ijpharm.2026.126905. →
  13. db:europepmc Fu, J; Zhu, R; Li, X; Liu, X. 2026. "A Plasmodiophora Brassicae Effector PbCBM1 Promotes Clubroot Susceptibility by Competitively Binding to AtPHB3 to Disrupt Salicylic Acid Biosynthesis in Plants." Plant, cell & environment. https://doi.org/10.1111/pce.70638. →
  14. db:europepmc Api, AM; Bartlett, A; Belsito, D; Botelho, D. 2024. "RIFM fragrance ingredient safety assessment, 2-hydroxybenzoic acid, CAS Registry Number 69-72-7." Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association. https://doi.org/10.1016/j.fct.2024.114944. →
  15. db:europepmc Sccs,; Panteri, E; ,; ,. 2019. "Opinion of the Scientific Committee on Consumer safety (SCCS) - Opinion on the safety of cosmetic ingredient salicylic acid (CAS 69-72-7)." Regulatory toxicology and pharmacology : RTP. https://doi.org/10.1016/j.yrtph.2019.05.001. →
📊 Physikochemische Eigenschaften

Kurzübersicht

Formel: C7H6O3
MW: 138.12 g/mol
CAS: 69-72-7
Aussehen: Weiße Kristalle, feine Nadeln oder flockiges weißes kristallines Pulver
Geruch: SYNTHETISCHE SÄURE IST GERUCHLOS

Detaillierte Eigenschaften

Uzupełnienie tabeli „Właściwości fizykochemiczne (baza danych)” poniżej — powtórzone wartości pokazujemy tylko raz.

Eigenschaft Wert Einheit Bedingungen Quelle
Flammpunkt 157.2 °C (157 °C) (closed cup)[1][2] Hazardous Substances Data Bank (HSDB) ↗
Dampfdruck 0.000082 [mmHg] Haz-Map, Information on Hazardous Chemicals and Occupational Diseases ↗
Brechungsindex (nD) Index of refraction: 1.565 at 25 °C/D[2][3] Hazardous Substances Data Bank (HSDB) ↗
🔬 Erweiterte Eigenschaften

Chemische Kennungen

SMILES: C1=CC=C(C(=C1)C(=O)O)O
InChI: InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
InChIKey: YGSDEFSMJLZEOE-UHFFFAOYSA-N

Datenquellen: Hazardous Substances Data Bank (HSDB), Haz-Map, Information on Hazardous Chemicals and Occupational Diseases

Zuletzt aktualisiert: 2026-06-12

📚 Wissenschaftliche Referenzen (Chicago Author-Date) (3 Quellen)
  1. O'Neil, M.J., ed. The Merck Index: An Encyclopedia of Chemicals, Drugs, and Biologicals. 15th ed. Cambridge: Royal Society of Chemistry, 2013. dotyczy: Flammpunkt
  2. NLM. Hazardous Substances Data Bank (HSDB). National Library of Medicine. ↗ dotyczy: Flammpunkt · Brechungsindex (nD)
  3. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Brechungsindex (nD)
Regulatorischer Status der Substanz
Diese Substanz unterliegt regulatorischen Anforderungen: Bewirtschaftung gefährlicher Abfälle (BDO-Register). Details im Abschnitt "Regulatorischer Status (REACH/ECHA/CLP)" und im SDS. Regulatorische Information — schränkt den Kauf in diesem Shop nicht ein.
🧮 Stöchiometrie-RechnerMolGod_STOICH_1
🔍 Externe IdentifikatorenMolGod_EXTID_1
14 von 16 ID-Systemen88%
DatenbankIdentifikatorAktionen
CAS Registry Number69-72-7Öffnen →
PubChem CID338[1]Öffnen →
InChIKeyYGSDEFSMJLZEOE-UHFFFAOYSA-N[1]Öffnen →
InChIInChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,…[1]
SMILESC1=CC=C(C(=C1)C(=O)O)O[1]
EC Number200-712-3[2]Öffnen →
DrugBankDB00936Öffnen →
KEGG CompoundD00097Öffnen →
HMDBHMDB0001895Öffnen →
ChemSpider331[3]Öffnen →
MeSH UID (NLM)D020156Öffnen →
UNII (FDA)O414PZ4LPZÖffnen →
NSC Number (NCI)180Öffnen →
WikiData QIDQ193572Öffnen →

Quellen: PubChem (NIH), Wikidata SPARQL, KEGG, ChEMBL (EBI), CompTox CTX (EPA).

📚 Wissenschaftliche Referenzen (Chicago Author-Date) (3 Quellen)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: PubChem CID · InChIKey · InChI · SMILES
  2. ECHA. EC Inventory — EINECS, ELINCS, NLP and List Numbers assigned under REACH. Helsinki: European Chemicals Agency. ↗ dotyczy: EC Number
  3. ChemSpider. Royal Society of Chemistry, chemical structure database. ↗ dotyczy: ChemSpider
📡 Spektroskopie — CAS 69-72-7MolGod_SPECHUB_MAIN
📊 Spektroskopische Spektrendatenbanken — Inline-Daten 9 Quellen MolGod_SPECDB_2

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Public domain (US Federal)
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— Punkte
📚 NIST Chemistry WebBook, SRD 69
MS (NIST) Mass Spectrum (EI) — NIST WebBook
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📚 NIST Standard Reference Database 1A
UV-Vis UV/Visible Absorption — NIST WebBook
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📚 NIST Chemistry WebBook, SRD 69
¹H NMR NMR (¹H, ¹³C) — NMRShiftDB
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📚 Steinbeck C et al. (2003) J. Chem. Inf. Comput. Sci. 43(1):10–16 DOI: 10.1021/ci025588g
MS (MoNA) MoNA — MassBank of North America
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📚 MassBank of North America (UC Davis) DOI: 10.1002/jms.1777
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MS — Massenspektrometrie (EI 70eV)

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📐 Physikalisch-chemische Eigenschaften (DB) 10 Felder MolGod-Score: Primär
Eigenschaft Wert Einheit Bedingungen Quelle
Schmelzpunkt 158.6 [1] °C 1 atm IUPAC Stability Constants Database (Pettit & Powell 1993)
Siedepunkt 211 [1] °C 20 mmHg IUPAC Stability Constants Database (Pettit & Powell 1993)
Wasserlöslichkeit 2.24 g/L 25°C IUPAC Stability Constants Database (Pettit & Powell 1993)
Dichte (ρ) 1.443 [1][2] g/cm³ 25°C IUPAC Stability Constants Database (Pettit & Powell 1993)
UV λmax 296 nm methanol IUPAC Stability Constants Database (Pettit & Powell 1993)
UV εmax 3700 M⁻¹·cm⁻¹ at λmax IUPAC Stability Constants Database (Pettit & Powell 1993)
pKa₁ 2.97 [3] — IUPAC Stability Constants Database (Pettit & Powell 1993)
pKa₂ 13.82 [3] — IUPAC Stability Constants Database (Pettit & Powell 1993)
logP (Octanol/Wasser) 2.26 [1][4] — IUPAC Stability Constants Database (Pettit & Powell 1993)
logD (pH 7) -1.77 — pH 7 IUPAC Stability Constants Database (Pettit & Powell 1993)
📚 Wissenschaftliche Referenzen (Chicago Author-Date) (4 Quellen)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Schmelzpunkt · Siedepunkt · Dichte (ρ) · logP (Octanol/Wasser)
  2. O'Neil, M.J., ed. The Merck Index: An Encyclopedia of Chemicals, Drugs, and Biologicals. 15th ed. Cambridge: Royal Society of Chemistry, 2013. dotyczy: Dichte (ρ)
  3. Pettit, L.D., and K.J. Powell. IUPAC Stability Constants Database (SC-Database). Otley: Academic Software / IUPAC, 1993. dotyczy: pKa₁ · pKa₂
  4. Sangster, J. "Octanol-Water Partition Coefficients of Simple Organic Compounds." Journal of Physical and Chemical Reference Data 18, no. 3 (1989): 1111-1229. ↗ dotyczy: logP (Octanol/Wasser)

Die physikochemischen Werte stammen aus den oben genannten unabhängigen, begutachteten Quellen.

🔄 Umrechner für Konzentrationseinheiten LIVE MolGod_UNITCONV_1

Geben Sie die Konzentration Salicylic Acid in einer beliebigen Einheit ein — der Rest wird automatisch berechnet.

MW: 138.12 g/mol · IUPAC Gold Book ↗

⚗️ Umrechnungsformeln + Zitate (pro Formel)
UmrechnungFormelGenauigkeitQuelle
% (w/v) ↔ molarityc (mol/L) = (% × 10) / MW±0.5% rel. when density ≈ 1.0 g/mLIUPAC (2019)
millimolar ↔ molarc (mol/L) = mM × 10⁻³ExactCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
molarity (mol/L)c = n/V = (m/MW)/V±0.1% (depends on MW precision)IUPAC (2019)
parts per million (mg/L) ↔ molarityc (mol/L) = ppm / (1000 × MW); equivalently ppm = mg/L for dilute aqueous±1% (density-independent for dilute solutions)IUPAC (2019)
mg/mL ↔ molarityc (mol/L) = (mg/mL × 1000) / MW / 1000 = mg/mL / MW × 1±0.2%Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
g/L ↔ molarityc (mol/L) = (g/L) / MW±0.1% (depends on MW precision)Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
mmol/L ↔ molarityc (mol/L) = mmol/L × 10⁻³ExactCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
Celsius ↔ KelvinT(K) = t(°C) + 273.15±0.01 K (ITS-90 scale)BIPM (Bureau International des Poids et Mesures) (2019)
Celsius ↔ FahrenheitT(°F) = T(°C) × 9/5 + 32±0.1 °FThompson A, Taylor BN (2008)
density-corrected % ↔ molarityc (mol/L) = (%w/w × ρ × 10) / MW, ρ in g/mL±0.1% when ρ known to 3 decimalsCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
📚 Bibliographie (8 autoritative Quellen)
  1. Thompson A, Taylor BN (2008). Guide for the Use of the International System of Units (SI). NIST Special Publication 811 · DOI: 10.6028/NIST.SP.811-2008
    → Primary SI standard for US scientific usage
  2. Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007). Quantities, Units and Symbols in Physical Chemistry — The IUPAC Green Book. RSC Publishing, 3rd ed. · DOI: 10.1039/9781847557889 · ISBN: 978-0-85404-433-7
    → Canonical IUPAC guide for chemistry quantities/units
  3. BIPM (Bureau International des Poids et Mesures) (2019). The International System of Units (SI), 9th edition. BIPM · ↗
    → International SI definitions (incl. redefined kilogram 2019)
  4. ISO/IEC (2022). Quantities and units — Part 1: General. International Organization for Standardization — ISO 80000-1:2022 · ↗
    → General rules for physical quantities and units
  5. ISO/IEC (2019). Quantities and units — Part 9: Physical chemistry and molecular physics. International Organization for Standardization — ISO 80000-9:2019 · ↗
    → Concentration / molality / amount-of-substance conventions
  6. Tiesinga E, Mohr PJ, Newell DB, Taylor BN (2021). CODATA recommended values of the fundamental physical constants: 2018. Rev. Mod. Phys. 93(2):025010 · DOI: 10.1103/RevModPhys.93.025010
    → Avogadro, gas constant, molar volume (2019 SI revision)
  7. IUPAC (2019). Compendium of Chemical Terminology — the IUPAC Gold Book (online). IUPAC · DOI: 10.1351/goldbook
    → Definitions of mass fraction, molality, normality, ppm, activity
  8. Mills IM, Cvitaš T, Homann K, Kallay N, Kuchitsu K (1988). Quantities, Units and Symbols in Physical Chemistry. Blackwell Scientific Publications, 1st ed. · ISBN: 0-632-01773-5
    → Historical predecessor of IUPAC Green Book
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  • P264 — Nach Gebrauch gründlich waschen.
  • P270 — Bei Gebrauch nicht essen, trinken oder rauchen.
  • P280 — Schutzhandschuhe/Schutzkleidung/Augenschutz/Gesichtsschutz tragen.
  • P301+P312 — BEI VERSCHLUCKEN: Bei Unwohlsein GIFTINFORMATIONSZENTRUM/Arzt/… anrufen.
  • P305+P351+P338 — BEI KONTAKT MIT DEN AUGEN: Einige Minuten lang behutsam mit Wasser ausspülen.; Eventuell vorhandene Kontaktlinsen nach Möglichkeit entfernen. Weiter ausspülen.
  • P308+P313 — BEI Exposition oder falls betroffen: Ärztlichen Rat einholen/ärztliche Hilfe hinzuziehen.
  • P310 — Sofort GIFTINFORMATIONSZENTRUM/Arzt/… anrufen.
  • P330 — Mund ausspülen.
  • P405 — Unter Verschluss aufbewahren.
  • P501 — Inhalt/Behälter … zuführen.

✓ Harmonisierte Einstufung gemäß Anhang VI der CLP-Verordnung (EG) 1272/2008 (amtliche, verbindliche Einstufung). Indexnummer: 607-732-00-5.

Referenz (Chicago): European Chemicals Agency. "salicylic acid, Index No. 607-732-00-5." In Table 3 of Annex VI to Regulation (EC) No 1272/2008 (CLP Regulation), 23rd Adaptation to Technical Progress (harmonised list as of 2026-07-07). Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.

Übersetzungen: CLP-Verordnung (EG) 1272/2008, Anhang III und IV. Daten: PubChem/NLM.

📚 Konsolidierte wissenschaftliche Referenzen — Chicago Author-Date 10 Quellen

Referenzen aus allen Safety-Hub-Registerkarten gesammelt. CAS: 69-72-7 · PubChem ↗

  1. Parlament Europejski i Rada UE. 2008. "Rozporządzenie (WE) nr 1272/2008 w sprawie klasyfikacji, oznakowania i pakowania substancji (CLP)." Dz.Urz. UE L 353. [↗] GHS, Vorschriften
  2. United Nations Economic Commission for Europe (UNECE). 2021. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS), Ninth Revised Edition." United Nations, Geneva. [↗] GHS
  3. Goldfrank, Lewis R., Robert S. Hoffman, Mary Ann Howland, et al.. 2019. "Goldfrank's Toxicologic Emergencies, 11th ed.." McGraw-Hill Education, New York. ISBN 978-1-25-985961-8. Pierwsza pomoc, Toksykologia
  4. National Institute for Occupational Safety and Health (NIOSH). 2023. "NIOSH Pocket Guide to Chemical Hazards (DHHS Publ. 2005-149)." U.S. Department of Health and Human Services / CDC, Cincinnati, OH. [↗] Pierwsza pomoc, PPE, Toksykologia
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms." CEN, Brussels. [↗] PPE
  6. UNECE. 2023. "European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR 2025)." United Nations, Geneva. [↗] Utylizacja, Regulacje
  7. National Fire Protection Association (NFPA). 2022. "NFPA 400 — Hazardous Materials Code." NFPA, Quincy, MA. [↗] Magazynowanie
  8. Urben, P.G. (ed.). 2017. "Bretherick's Handbook of Reactive Chemical Hazards, 8th ed.." Butterworth-Heinemann / Elsevier, Oxford. [↗] Magazynowanie
  9. Ministerstwo Klimatu i Środowiska RP. 2023. "Baza danych o produktach i opakowaniach oraz o gospodarce odpadami (BDO)." Ministerstwo Klimatu i Środowiska, Warszawa. [↗] Utylizacja
  10. International Agency for Research on Cancer (IARC / WHO). 2024. "IARC Monographs on the Identification of Carcinogenic Hazards to Humans — List of Classifications." WHO, Lyon. [↗] Toksykologia

Registerkarten mit eigenen Referenzen (Emergency, PPE, Storage, Waste) enthalten zusätzliche bibliografische Einträge in ihren jeweiligen Abschnitten.

📈 Analytische Statistik (t-Test · RSD · Grubbs · Q-Dixon) ICH Q2

Fügen Sie eine Serie von Messwiederholungen ein (CSV oder eine Zahl pro Zeile). Der Rechner berechnet Mittelwert, Standardabweichung und 95% CI und erkennt Ausreißer (Grubbs + Dixon Q).

Trennzeichen: Komma, Leerzeichen, Tab, Zeilenumbruch. Min. 3 Messungen.
📐 Statistische Formeln
  • x̄ = Σxᵢ / n — arithmetisches Mittel
  • s² = Σ(xᵢ - x̄)² / (n-1) — Stichprobenvarianz
  • s = √s² — Standardabweichung
  • RSD% = (s / x̄) × 100% — relative Standardabweichung
  • CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
  • G = |xᵢ - x̄| / s — Grubbs-Test
  • Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

Quelle: ICH Q2(R2) Validation of Analytical Procedures · ICH PDF ↗

🧪 Puffer-Rezept-Rechner EINZIGARTIG
Literatur: pKa-Werte aus Goldberg NIST 81 · CRC Handbook 100th ed. · Stoll & Blanchard 1990 (DOI)

Wählen Sie einen Puffer aus der Liste von 20 gängigen Systemen → geben Sie den Ziel-pH-Wert ein → Sie erhalten ein exaktes Rezept mit den einzuwiegenden Massen.

Schritt 1: Puffersystem wählen

📜 Rezeptverlauf (letzte 10)
🚚 Transportklassifizierung (ADR / IATA / IMDG)
✅ Unterliegt keinen Transportvorschriften

Diese Substanz ist als nicht gefährlich für den Straßen- (ADR), Luft- (IATA) und Seetransport (IMDG) eingestuft.

Quelle: ADR 2025 (Not regulated)

🛣️ ADR Straßentransport

Klasse:
Not regulated

Quellen: ADR 2025 ↗ · IATA DGR ↗ · IMDG Code ↗

📊 HPLC-Methodenvalidierung (ICH Q2(R1)) PARTIAL

3 of 3 critical metrics need experimental data

Parameter Wert Einheit ICH-Q2-Kriterium Status
Linearität (R²) keine Daten unitless R² ≥ 0.999 (≥0.99 für bioanalytische) —
LOD (S/N = 3:1) keine Daten ng/mL S/N ≥ 3:1 (niedrigste nachweisbare Konzentration) —
LOQ (S/N = 10:1) keine Daten ng/mL S/N ≥ 10:1 (LOQ ≥ 3×LOD typischerweise) —
Präzision (RSD intraday, n=6) keine Daten % RSD RSD ≤ 2% (intraday) / ≤ 3% (interday) für den API —
Richtigkeit (Wiederfindung, 3 Niveaus) keine Daten % (target 100±2%) Recovery 98-102% (target 100%) —
Linearitätsbereich keine Daten z. B. 0.1-100 ng/mL Mind. 80-120% der Nominalkonzentration —
Selektivität/Spezifität keine Daten qualitative Keine Interferenz — Analyt-Peak vollständig aufgelöst (Rs ≥ 2.0) —
Robustheit (Robustness) keine Daten RSD < 2% bei ±5% Variation RSD < 2% bei kleinen Parametervariationen —
Legende: ✓ PASS ⚠ CAUTION ✗ FAIL — NO_DATA
📚 Wissenschaftliche Referenzen (Chicago Author-Date) — zum Aufklappen klicken

Standards für die Validierung analytischer Methoden — 4 unabhängige Quellen (ICH + USP + AOAC + Snyder).

  1. International Conference on Harmonisation (ICH). 2005. Validation of Analytical Procedures: Text and Methodology Q2(R1). ICH Expert Working Group. [link ↗] — Gold-standard ICH guideline — accepted by EMA, FDA, MHLW, NMPA
  2. United States Pharmacopeia (USP) Convention. 2024. USP General Chapter <621> Chromatography. USP-NF 2024 ed. USP. [link ↗]
  3. AOAC International. 2016. Appendix F: Guidelines for Standard Method Performance Requirements. AOAC INTERNATIONAL. [link ↗] — AOAC SMPR — alternative to ICH Q2 for food/dietary supplements
  4. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. John Wiley & Sons. ISBN 978-0-470-16754-0. https://doi.org/10.1002/9780470508183 [link ↗] — Industry standard textbook — Chapter 11 covers method validation
  5. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. Practical HPLC Method Development. 2nd ed. Wiley. ISBN 978-0-471-00703-6. — Classic method-development reference (DryLab heritage).
  6. Rozet, Eric, et al.. 2013. Analysis of recent pharmaceutical regulatory documents on analytical method validation. https://doi.org/10.1016/j.chroma.2007.03.111 [link ↗] — Comparison of FDA / EMA / ICH validation expectations — used for ICH Q2(R1) interpretation.
  7. Heyden, Yvan Vander, et al.. 2009. Robustness of pharmaceutical liquid chromatographic methods. https://doi.org/10.1016/j.jchromb.2008.10.052 [link ↗] — Plackett-Burman design for robustness — basis of ICH Q2 §3.7.
  8. Dong, Michael W.. 2019. HPLC and UHPLC for Practicing Scientists. 2nd ed. Wiley. ISBN 978-1-119-31378-3. https://doi.org/10.1002/9781119313793 [link ↗] — Modern (UHPLC) update of validation chapter — practical RSD/LOD examples.
  9. Meyer, Veronika R.. 2010. Practical High-Performance Liquid Chromatography. 5th ed. Wiley. ISBN 978-0-470-68218-0. — European pharmacopeial perspective — complements USP/AOAC.
  10. Kazakevich, Yuri V., and Rosario LoBrutto, eds.. 2007. HPLC for Pharmaceutical Scientists. Wiley-Interscience. ISBN 978-0-471-68162-4. https://doi.org/10.1002/9780470087954 [link ↗] — Pharma-focused validation case studies (specificity, robustness).
  11. European Medicines Agency (EMA). 2011. Guideline on bioanalytical method validation EMEA/CHMP/EWP/192217/2009. EMA Committee for Medicinal Products for Human Use. [link ↗] — EMA bioanalytical companion to ICH Q2(R1) for clinical samples.

· ⚠ Regulatorische Warnungen SVHC/REACH ↑

🔧 Fehlerbehebung HPLC — Entscheidungsbaum 6 häufige Probleme

Diagnose der 6 häufigsten HPLC-Probleme mit Entscheidungsbaum (5 Schritte pro Problem). Quelle: Snyder/Kirkland/Dolan 3rd ed. Chapter 17 + LCGC LC Troubleshooting columns 1989-2024.

Verbreiterte Peaks (broad peaks) medium

Symptom: Alle Peaks im Chromatogramm sind breiter als erwartet (FWHM > 2× normal)

🔍 Diagnosebaum:
  1. 1. Prüfen Sie, ob alle Peaks verbreitert sind oder nur einige
    → JA: Alle → instrumentelles Problem (Säule oder System)
    → NEIN: Nur einige → chemisches Problem (Wechselwirkung mit der Säule bei bestimmten Analyten)
  2. 2. Tauschen Sie eine Testsäule ein — verschwindet das Problem?
    → JA: SÄULE verschlissen — Packung beschädigt, Void in den ersten mm. Ersetzen.
    → NEIN: Problem im LC-System
  3. 3. Prüfen Sie das Totvolumen (dead volume) — Injektionsschleife, Verbindungen, Detektor
    → JA: Schleife > 100 µL für eine 4.6-mm-Säule oder lose Verbindungen → Ferrulen ersetzen, Kapillaren kürzen
    → NEIN: Diagnose fortsetzen
  4. 4. Temperaturtest: Erhöhen Sie die Säule von 25°C auf 40°C
    → JA: Schmalere Peaks → Massentransferkinetik zu langsam (T erhöhen)
    → NEIN: Continue
  5. 5. Prüfen Sie die Flussrate gegenüber dem van-Deemter-Optimum für diese Säule
    → JA: Optimum für 4.6mm/5µm = 1.0 mL/min, für 2.1mm/3µm = 0.4 mL/min
    → NEIN: Continue
⚠️ Typische Ursachen:
  • Säule verschlissen (>2000 Injektionen ohne Vorsäule)
  • Totvolumen des Systems > 100 µL (falsche Schleife, lange Kapillaren, lose Ferrulen)
  • Temperatur zu niedrig (Massentransferkinetik)
  • Flussrate außerhalb des van-Deemter-Optimums
  • Probenlösungsmittel stärker als mobile Phase A
✓ Lösungen:
  • ✓ Säule ersetzen (bei >2000 Injektionen)
  • ✓ Alle Verbindungen prüfen — Kapillaren so kurz wie möglich
  • ✓ Säulentemperatur auf 40°C erhöhen (wenn die Substanz stabil ist)
  • ✓ Fluss auf das van-Deemter-Optimum reduzieren
  • ✓ Probe in mobiler Phase A lösen (nicht in reinem Organischem)
Peak-Tailing (Tailing, T > 1.5) high

Symptom: Peaks haben einen verlängerten "Schwanz" auf der Seite der späten Elution (Asymmetrie T = b/a > 1.5 gemäß USP)

🔍 Diagnosebaum:
  1. 1. Enthält die Substanz basische Gruppen (Amino, Pyridin)?
    → JA: Ja → Silanol-Wechselwirkungen! Fügen Sie 0.1% TFA oder 5-10 mM TEA zur mobilen Phase A hinzu.
    → NEIN: Continue
  2. 2. Prüfen Sie den pH der mobilen Phase gegenüber dem pKa der Substanz
    → JA: pH = pKa ± 1 → teilweise Ionisierung, Peak-Split. Gehen Sie pH ≥ 2 Einheiten vom pKa weg.
    → NEIN: Continue
  3. 3. Prüfen Sie das Alter der Säule (>1500 Injektionen?)
    → JA: Ja → freigelegte Silanole (Column Bleed). Ersetzen Sie die Säule durch eine mit höherem Endcapping (XTerra, Symmetry).
    → NEIN: Continue
  4. 4. Enthält die Probe Metalle (Fe, Cu aus Glasfläschchen)?
    → JA: Ja → verwenden Sie klare Typ-II-Fläschchen oder PFA. 0.1mM EDTA zur Probe geben.
    → NEIN: Continue
⚠️ Typische Ursachen:
  • Silanol-Wechselwirkungen (basischer Analyt + freie Silanole des Kieselgels)
  • pH an der Grenze des Analyt-pKa (Peak-Split)
  • Alte Säule (Column Bleed, hohe Silanolaktivität)
  • Metalle in der Probe (Chelatbildung → Tailing)
  • Säulenüberladung (>50 µg auf einer 4.6mm-Säule)
✓ Lösungen:
  • ✓ 0.1% TFA (UV) oder 0.1% Ameisensäure (LC-MS) zur mobilen Phase A hinzufügen
  • ✓ Wählen Sie eine Säule mit hochreinem Endcapping: Waters XBridge BEH, Phenomenex Kinetex
  • ✓ Arbeiten Sie bei pH ≥ 2 Einheiten vom pKa entfernt
  • ✓ 0.1mM EDTA zur Probe (Fe/Cu-Chelatbildung)
  • ✓ Injektionsvolumen auf ≤ 20 µL für eine 4.6mm-Säule reduzieren
Grundliniendrift (Baseline Drift) medium

Symptom: Die Grundlinie steigt oder fällt systematisch über >5 Minuten

🔍 Diagnosebaum:
  1. 1. Verwenden Sie einen Gradienten (B% steigt)?
    → JA: Ja → unterschiedliche Absorption der Phasen A vs. B bei dλ. Lösungsmittelwechsel im UV-Cutoff. Prüfen Sie die UV-Absorption des %-Organik-Anteils.
    → NEIN: Weiter (isokratisch)
  2. 2. Prüfen Sie die Säulentemperatur — ist sie auf ±0.5°C stabil?
    → JA: Ja (stabil) → weiter
    → NEIN: Instabil → Säulenthermostat einschalten (>25°C kontrolliert)
  3. 3. Test: Autosampler ausschalten, nur Pumpe+Säule+Detektor betreiben
    → JA: Drift verschwindet → Autosampler-Kontamination (Nadel, Septum reinigen)
    → NEIN: Continue
  4. 4. Prüfen Sie das Alter der Lampe (D2 für UV)
    → JA: Ja (>1500 Stunden) → Lampe ersetzen
    → NEIN: Continue
⚠️ Typische Ursachen:
  • Gradientenelution mit unterschiedlichem UV-Cutoff der Phasen
  • Instabile Säulentemperatur
  • Autosampler-Kontamination von Nadel/Septum
  • UV-Lampe alt (>1500h)
  • Detektor-Durchflusszelle verschmutzt
  • Säule nicht äquilibriert (<10 Säulenvolumina)
✓ Lösungen:
  • ✓ Säule 10-15 Säulenvolumina bei 100% A voräquilibrieren
  • ✓ Säulenthermostat ein, T 30-40°C stabil
  • ✓ Detektor-Durchflusszelle mit 50:50 ACN:H2O reinigen
  • ✓ D2-Lampe ersetzen, wenn >1500h
  • ✓ Grundlinien-Subtraktion verwenden (Chromeleon, native Empower-Funktion)
Kein Peak / verlorener Peak (no peak) critical

Symptom: Der erwartete Analyt-Peak erscheint nicht im Chromatogramm

🔍 Diagnosebaum:
  1. 1. Hat die Injektion tatsächlich stattgefunden?
    → JA: Prüfen Sie das Autosampler-Log, den Pumpendruck (sollte bei der Injektion abfallen)
    → NEIN: Autosampler-Problem → Schleife, Nadel, Probe im Fläschchen prüfen
  2. 2. Ist die Probe im Fläschchen (korrektes Volumen, nicht verdunstet)?
    → JA: Continue
    → NEIN: Keine Probe — erneut pipettieren
  3. 3. Probenstabilität — vor >24h vorbereitet?
    → JA: Ja → Degradation. Bereiten Sie eine frische Probe vor.
    → NEIN: Continue
  4. 4. Prüfen Sie die Detektionswellenlänge gegenüber dem λmax der Substanz
    → JA: Detektion bei λ entspricht NICHT dem λmax → kein Signal. DAD 200-400nm scannen.
    → NEIN: Continue
  5. 5. Test: Injizieren Sie einen reinen Standard (bekannter Konzentration, frisch)
    → JA: Standard ergibt einen Peak → Problem mit der Probe (Matrix, Derivatisierung)
    → NEIN: Kein Peak auch mit dem Standard → Systemproblem (Säule, Phase, Gradient)
⚠️ Typische Ursachen:
  • Probe nicht aus dem Fläschchen entnommen (Autosampler-Fehler)
  • Probe degradiert (>24h pH/Temp/Licht)
  • Detektion bei falscher Wellenlänge
  • Falsche mobile Phase (z. B. vergessenes TFA)
  • Säule umgekehrt / falsche stationäre Phase
  • Substanz eluiert an der Front (V0) → nicht retendiert, nicht sichtbar
✓ Lösungen:
  • ✓ Frische Probe nach dem exakten Protokoll neu vorbereiten
  • ✓ UV-Vis-DAD-Scan 200-400nm + Suche nach λmax
  • ✓ Zusammensetzung der mobilen Phase prüfen — TFA hinzugefügt?
  • ✓ Umgekehrte Säulenrichtung testen (vorsichtig!)
  • ✓ Bei Retention <1 min — % B verringern, MeOH statt ACN
  • ✓ Prüfen Sie die erwartete Retentionszeit in der Methodendatenbank des Plugins
Druck zu hoch (pressure too high) critical

Symptom: Pumpendruck > 80% des Säulenmaximums oder System-Shutdown mit High-Pressure-Fehler

🔍 Diagnosebaum:
  1. 1. Prüfen Sie, ob die Säule korrekt angeschlossen ist (Pfeilrichtung)
    → JA: OK
    → NEIN: Säule umgekehrt → umdrehen (niemals "rückwärts" betreiben)
  2. 2. Test: Säule aus dem System entfernen, nur Pumpe+Detektor betreiben
    → JA: Druck fällt auf <50 bar → Problem in der Säule (verstopft)
    → NEIN: Druck bleibt hoch → In-Line-Filter verstopft, Fritte verschmutzt
  3. 3. Prüfen Sie den Vorsäulenfilter (In-Line-Fritte)
    → JA: Verschmutzt und braun → ersetzen
    → NEIN: Continue
  4. 4. Säule rückwärts mit 50:50 ACN:H2O spülen, ohne die Säule — verschwindet es?
    → JA: Partikel im ersten mm stecken geblieben — 30 min Spülung kann sie wiederherstellen
    → NEIN: Säule ersetzen
⚠️ Typische Ursachen:
  • In-Line-Filter (Fritte) mit Partikeln verstopft
  • Puffer-Aussalzung (Ausfällung bei hohem %B)
  • Probe enthält Schwebstoffe (0.22 µm vor der Injektion filtrieren)
  • Säule verstopft (Column Bed Compaction)
  • Gradient mit Pufferphase + viel Organik → Salzausfällung
✓ Lösungen:
  • ✓ Probe IMMER durch 0.22 µm PVDF vor der Injektion filtrieren
  • ✓ In-Line-Filter alle 100 Injektionen ersetzen (oder wenn der Druck >20% steigt)
  • ✓ Verwenden Sie NICHT >20mM Phosphatpuffer + >70% ACN (das Salz fällt aus)
  • ✓ Säule 30 min mit 50:50 ACN:H2O in umgekehrter Richtung spülen (wenn vom Hersteller zugelassen)
  • ✓ Vorsäule 4×3mm zum Schutz der Hauptsäule
Geisterpeaks (Ghost Peaks) high

Symptom: Unerklärte Peaks im Chromatogramm, die in der Kalibrierung fehlen

🔍 Diagnosebaum:
  1. 1. Test: Blindinjektion (reines Probenlösungsmittel)
    → JA: Ein Geisterpeak erscheint → Kontamination des Systems oder der Eluenten
    → NEIN: Erscheint nur mit der Probe → Matrix
  2. 2. Wächst der Geisterpeak mit dem Gradienten (eluiert bei hohem %B)?
    → JA: Ja → überladene Säule oder stark retendiert aus einem vorherigen Lauf
    → NEIN: Unabhängig vom Gradienten → Autosampler-Verschleppung
  3. 3. Increase carryover wash (between injections)
    → JA: Hilft → Verschleppung war die Ursache. Stärkeres Waschprotokoll.
    → NEIN: Continue
  4. 4. Reinwasser-Injektion — gibt es einen Peak?
    → JA: Ja → Kontamination der Wasserquelle (Organik aus dem DI-System)
    → NEIN: Continue
⚠️ Typische Ursachen:
  • Verschleppung in Autosampler-Nadel/-Schleife
  • Eluent-Kontamination (auch in HPLC-Qualität)
  • Stark retendierte Komponenten aus vorherigen Läufen
  • Kunststoff in den Fläschchen (Phthalate, PEG aus den Kappen)
  • DI-Wasser unzureichend gereinigt
✓ Lösungen:
  • ✓ Waschprotokoll verstärken: 100% B → 100% A → 50:50 (3 Zyklen)
  • ✓ Starke Wäsche: 100% DMSO oder 100% MeOH vor der Kalibrierung
  • ✓ Eluenten im Zweifelsfall durch 0.22 µm PTFE filtrieren
  • ✓ Braunglas + Teflon-beschichtete Kappen für Proben verwenden
  • ✓ Periodische Gradientenrampe auf 100% B für 10 min (Reinigung)
📚 Wissenschaftliche Referenzen (Chicago Author-Date) — zum Aufklappen klicken
  1. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. John Wiley & Sons. Chapter 17 (Troubleshooting) pp. 559-616. ISBN 978-0-470-16754-0. https://doi.org/10.1002/9780470508183 [link ↗]
  2. Dolan, John W.. 2014. LC Troubleshooting (monthly column 1989-2024). LCGC North America. [link ↗] — John Dolan 35-letnia seria miesięcznych artykułów problemowych
  3. Kromidas, Stavros. 2017. HPLC Made to Measure: A Practical Handbook for Optimization. 2nd ed. Wiley-VCH. ISBN 978-3-527-31377-1. — Praktyczny przewodnik problem-solving dla labs analitycznych
  4. Dolan, John W.. 2013. When to Modify Method Conditions. 192-199. [link ↗] — Decision flow for changing flow rate / temperature / %B vs swapping columns.
  5. Dong, Michael W.. 2019. HPLC and UHPLC for Practicing Scientists. 2nd ed. Wiley. ISBN 978-1-119-31378-3. https://doi.org/10.1002/9781119313793 [link ↗] — Chapter 9 covers troubleshooting modern UHPLC systems (sub-2 µm particles).
  6. Meyer, Veronika R.. 2010. Practical High-Performance Liquid Chromatography. 5th ed. Wiley. ISBN 978-0-470-68218-0. — Solid step-by-step problem isolation chapter (eluents, columns, instruments).
  7. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. Practical HPLC Method Development. 2nd ed. Wiley. ISBN 978-0-471-00703-6. — Method-development companion volume with troubleshooting cross-refs.
  8. Carr, Peter W.. 2009. The new physical chemistry of HPLC. 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094 [link ↗] — Theoretical basis for diagnosing efficiency losses (mass-transfer, eddy diffusion).
  9. Heyden, Yvan Vander, et al.. 2009. Robustness of pharmaceutical liquid chromatographic methods. 2120-2129. https://doi.org/10.1016/j.jchromb.2008.10.052 [link ↗] — How to diagnose method failures vs. system failures (Plackett-Burman).
  10. Engelhardt, Heinz. 2014. 100 Years of Chromatography. 2nd ed. Wiley-VCH. ISBN 978-3-527-33473-5. — Historical context for ghost-peak phenomenology (silica chemistry).
🧪 Löslichkeit und Lösungsmittelkompatibilität MolGod_SOLUB_1
Molekül
Salicylic Acid
Formel
C7H6O3
logP (XLogP3)
2.30
Masse (g/mol)
138.12
Polarität
Hydrophob (unpolar)

⚠️ HSP-Schätzung (Literatur / Group Contribution). Richtwerte — ersetzen keine experimentellen Untersuchungen.

Ra < R₀ = dobra mieszalność · Ra < 1,5×R₀ = graniczna · powyżej = słaba (R₀ — promień sfery Hansena tej molekuły) Dla tej molekuły R₀ = 9,5.

Lösungsmittel Compat. Ra Visuell GC-MS HPLC Anwendungen Referenzen
Water (H₂O)2.2 g/L (pomiar)28.3
✗ NieA (aqueous) (RP)
PufferZellkulturanalytischhydrophile Extraktion
Ethanol (EtOH)+ Gut7.6
✗ NieA/B modifier (RP/NP)
ExtraktionSpektroskopie (UV-Vis)SyntheseHPLC-Modifier
Methanol (MeOH)~ Mittel11.0
✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent do 205 nm
Acetone~ Mittel11.8
✗ NieB modifier (NP)
GC headspaceKristallisationEntfettungSynthese
Acetonitrile (ACN)− Schwach15.7
✗ NieB (RP) (RP)
HPLC-Eluent (Goldstandard)LC-MS (wolny cut-off UV 190 nm)Peptidanalyse
DMSO~ Mittel9.9
✗ NieN/A (N/A)
NMR (d6-DMSO)Zellbiologie (Kryokonservierung)ArzneimittelabgabeSynthese
THF~ Mittel9.8
✗ NieB (NP) (NP)
GPC/SEC (Polymeranalyse)Grignard-Synthesemetallorganisch
DCM (CH₂Cl₂)~ Mittel10.4
✓ TakB (NP) (NP)
ExtraktionNP-HPLCGC-MSKristallisation (Anti-Solvens)
Chloroform (CHCl₃)~ Mittel12.0
✓ TakN/A (toxic) (N/A)
NMR (CDCl3)Lipidextraktion (Folch-Methode)NP-TLC
Hexane− Schwach20.1
✓ TakA (NP) (NP)
NP-HPLCÖlextraktion (Lipide)GC-MSTLC (NP)
Toluene− Schwach15.9
✓ TakB (NP) (NP)
NMR (d8-toluene)SyntheseDean-Stark azeotrope Trocknung
📚 Wissenschaftliche Referenzen für Lösungsmittel (Chicago Author-Date) — zum Aufklappen klicken

11 Lösungsmittel · 54 vollständige Zitate (NIST/CRC/IARC/Hansen/Reichardt/Smallwood/Wypych/Armarego/Snyder/GESTIS) — unten.

Water (H₂O)
  1. NIST — NIST Chemistry WebBook — Water (CAS 7732-18-5)
  2. CRC — CRC Handbook of Chemistry and Physics, 104th ed., Sec. 8 (Properties of Water)
  3. IAPWS — IAPWS Release on Static Dielectric Constant of Water
  4. Reichardt 2011 — Solvents and Solvent Effects in Organic Chemistry
  5. GESTIS — GESTIS Substance Database — Water
Ethanol (EtOH)
  1. NIST — NIST Chemistry WebBook — Ethanol (CAS 64-17-5)
  2. CRC — CRC Handbook — Ethanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — Ethanol eluotropic
  4. Smallwood — Handbook of Organic Solvent Properties — Ethanol
  5. GESTIS — GESTIS Substance Database — Ethanol
Methanol (MeOH)
  1. NIST — NIST Chemistry WebBook — Methanol (CAS 67-56-1)
  2. CRC — CRC Handbook — Methanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — MeOH eluotropic, eo=0.95
  4. GESTIS — GESTIS Substance Database — Methanol
Acetone
  1. NIST — NIST Chemistry WebBook — Acetone (CAS 67-64-1)
  2. CRC — CRC Handbook — Acetone physical & thermodynamic constants
  3. Hansen 2007 — Hansen Solubility Parameters — Acetone (dD=15.5, dP=10.4, dH=7.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Acetone
  5. GESTIS — GESTIS Substance Database — Acetone
Acetonitrile (ACN)
  1. NIST — NIST Chemistry WebBook — Acetonitrile (CAS 75-05-8)
  2. CRC — CRC Handbook — Acetonitrile constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — ACN gold-standard HPLC eluent
  4. Reichardt 2011 — Solvents and Solvent Effects — ACN dipolar aprotic
  5. GESTIS — GESTIS Substance Database — Acetonitrile
DMSO
  1. NIST — NIST Chemistry WebBook — DMSO (CAS 67-68-5)
  2. Wypych 2019 — Handbook of Solvents Vol. 1 — DMSO comprehensive properties
  3. Hansen 2007 — HSP — DMSO (dD=18.4, dP=16.4, dH=10.2)
  4. Reichardt 2011 — Solvents and Solvent Effects — DMSO E_T(30)=45.1, dipolar aprotic
  5. GESTIS — GESTIS Substance Database — DMSO
THF
  1. NIST — NIST Chemistry WebBook — THF (CAS 109-99-9)
  2. Armarego 2009 — Purification of Laboratory Chemicals — THF drying & peroxide test
  3. Hansen 2007 — Hansen Solubility Parameters — THF (dD=16.8, dP=5.7, dH=8.0)
  4. Smallwood — Handbook of Organic Solvent Properties — THF
  5. GESTIS — GESTIS Substance Database — Tetrahydrofuran
DCM (CH₂Cl₂)
  1. NIST — NIST Chemistry WebBook — Dichloromethane (CAS 75-09-2)
  2. IARC 71 — IARC Monograph 71 — DCM (Group 2A carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — DCM (dD=18.2, dP=6.3, dH=6.1)
  4. Reichardt 2011 — Solvents and Solvent Effects — DCM polarity index
  5. GESTIS — GESTIS Substance Database — Dichloromethane
Chloroform (CHCl₃)
  1. NIST — NIST Chemistry WebBook — Chloroform (CAS 67-66-3)
  2. IARC 73 — IARC Monograph 73 — Chloroform (Group 2B carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — CHCl3 (dD=17.8, dP=3.1, dH=5.7)
  4. Reichardt 2011 — Solvents and Solvent Effects — CHCl3 H-bond donor strength
  5. GESTIS — GESTIS Substance Database — Chloroform
n-Hexane
  1. NIST — NIST Chemistry WebBook — n-Hexane (CAS 110-54-3)
  2. ATSDR n-Hexane — ATSDR Toxicological Profile for n-Hexane — neuropatia obwodowa (n-Heksan NIE jest kancerogenem IARC)
  3. Hansen 2007 — Hansen Solubility Parameters — n-Hexane (dD=14.9, dP=0, dH=0)
  4. Snyder & Kirkland — Modern Liquid Chromatography — n-Hexane NP standard, eo=0.00
  5. GESTIS — GESTIS Substance Database — n-Hexane
Toluene
  1. NIST — NIST Chemistry WebBook — Toluene (CAS 108-88-3)
  2. IARC 71 — IARC Monograph 71 — Toluene
  3. Hansen 2007 — Hansen Solubility Parameters — Toluene (dD=18.0, dP=1.4, dH=2.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Toluene
  5. GESTIS — GESTIS Substance Database — Toluene
Löslichkeitstheorie (angewendet in der Verträglichkeitsvorhersage):
  1. Yalkowsky, Samuel H., and Shri C. Valvani. 1980. "Solubility and Partitioning I: Solubility of Nonelectrolytes in Water." Journal of Pharmaceutical Sciences 69 (8): 912–922. https://doi.org/10.1002/jps.2600690814 — General Solubility Equation (GSE): logS = 0.5 − logP − 0.01(MP−25).
  2. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. CRC Press. https://doi.org/10.1201/9781420006834 — HSP-Triplett (dD, dP, dH) + Ra-Formel.
  3. Stefanis, E., and C. Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." Int J Thermophys 29: 568–585. https://doi.org/10.1007/s10765-008-0415-z
  4. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Wiley-VCH. https://doi.org/10.1002/9783527632220 — E_T(30) polarity scale, solwatochromia.
  5. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Wiley. https://doi.org/10.1002/9780470508183 — Eluotropic series, polarity index.
  6. Van Krevelen, D. W., and K. Te Nijenhuis. 2009. Properties of Polymers. 4th ed. Elsevier. https://doi.org/10.1016/B978-0-08-054819-7.X0001-5 — Hoftyzer–Van Krevelen group contribution dla dD/dP/dH z SMILES.
  7. Marcus, Yizhak. 1998. The Properties of Solvents. Wiley Series in Solution Chemistry, Vol. 4. ISBN 9780471983699 — Vollständige tabellarische Sammlung von 250+ Lösungsmitteln (ε, μ, Donizität, Akzeptorzahlen).
  8. PubChem Compound Database — CAS 69-72-7 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

Vollständige Bibliografie im Akkordeon REFERENZEN (am Ende der Seite) — Chicago Manual of Style 17th ed., Author-Date.

🧮 Laborrechner (8) MolGod_LABCALC_1
Verdünnung (C₁V₁=C₂V₂)
Molarität (M=n/V)
pH-Puffer (Henderson-Hasselbalch)
Beer-Lambert (A=εcl)
Masse → Mol
Konzentration % → M
ppm → mg/L
Temperatur C↔F↔K

Verifizierte Formeln: IUPAC Gold Book ↗, DOI ↗

📊 Spektroskopische Spektrendatenbanken MolGod_SPECDB_3
📋 Laborprotokoll-Generator MolGod_PROTOCOL_1

Protokoll erstellt auf Grundlage von: GHS SDS, Aldrich Lab Guide ↗

🏷️ Etiketten-Generator (QR) MolGod_LABEL_1
Salicylsäure• salicylic acid / 2-Hydroxybenzoic acid• CAS: 69-72-7• Formel: C7H6O3• Masse: 138.12 g/molGEFAHRGHS-GEFAHRENHINWEISE:H361d: Kann vermutlich das Kind im Mutterleib schädigen.H302: Gesundheitsschädlich bei Verschlucken.H318: Verursacht schwere Augenschäden.P301+P312 P305+P351+P338 P308+P313 P310 P330 P280 P501 P405 P201 P202 P264 P270DH ScientificScience first. Commerce as consequence.Charge-Nr.: Nettomasse: Herst.:
Deskryptory Lipinskiego (struktura)

Drug-Likeness-Radardiagramm (Lipinski Ro5 / Veber). Grüne Zone = Übereinstimmung mit den Kriterien.

Vorhersagedaten — in silico berechnete Eigenschaften (SMILES/RDKit). Sie ersetzen keine klinischen Studien. Nicht zur Arzneimittelbewertung ohne experimentelle Verifizierung verwenden.

MW138.1LogP2.3HBD2HBA3RotB1TPSA57.5 Ų
✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=138)✗ REOS (MW=138)✓ Lead-like Ro3
EigenschaftWertBewertung
Resorption (GI)hoch✓
BHS-Permeabilitätja (durchdringt)
Bioverfügbarkeit (Daina 2017)
55%
CYP450-ProfilCYP1A2 non-inhibitorCYP2C9 non-inhibitorCYP2C19 non-inhibitorCYP2D6 non-inhibitorCYP3A4 non-inhibitor
PAINS-Warnungen0✓
Brenk-Warnungen0✓
pKa (pH 7.4)2.97 (curated)
hERG (Kardiotox.)✓ nein
P-gp-Substrat—
Ames-Mutagenität✓ nein
DILI (Hepatotox.)—
LogS (Wasserlösl.)—
Quellen (ADMET-Methodik)
  1. Lipinski, Christopher A., Franco Lombardo, Beryl W. Dominy, and Paul J. Feeney. 1997. "Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings." Advanced Drug Delivery Reviews 23 (1-3): 3-25.
  2. Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, et al. 2002. "Molecular properties that influence the oral bioavailability of drug candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
  3. Daina, Antoine, Olivier Michielin, and Vincent Zoete. 2017. "SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness." Scientific Reports 7: 42717.
  4. Egan, William J., and Gregory Lauri. 2002. "Prediction of intestinal permeability." Advanced Drug Delivery Reviews 54 (3): 273-289.
  5. Baell, Jonathan B., and Georgina A. Holloway. 2010. "New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries." Journal of Medicinal Chemistry 53 (7): 2719-2740.
  6. Brenk, Ruth, Alessandro Schipani, Daniel James, et al. 2008. "Lessons learnt from assembling screening libraries for drug discovery for neglected diseases." ChemMedChem 3 (3): 435-444.
  7. Ertl, Peter, and Ansgar Schuffenhauer. 2009. "Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions." Journal of Cheminformatics 1: 8.
  8. Bickerton, G. Richard, Gaia V. Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L. Hopkins. 2012. "Quantifying the Chemical Beauty of Drugs." Nature Chemistry 4 (2): 90-98.
  9. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  10. Ghose, Arup K., Vellarkad N. Viswanadhan, and John J. Wendoloski. 1999. "A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery." Journal of Combinatorial Chemistry 1 (1): 55-68.
  11. Tice, Raymond R., Christopher P. Austin, Robert J. Kavlock, and John R. Bucher. 2013. "Improving the Human Hazard Characterization of Chemicals: A Tox21 Update." Environmental Health Perspectives 121 (7): 756-765.
  12. Leeson, Paul D., and Brian Springthorpe. 2007. "The Influence of Drug-Like Concepts on Decision-Making in Medicinal Chemistry." Nature Reviews Drug Discovery 6 (11): 881-890.
  13. Hann, Michael M. 2011. "Molecular Obesity, Potency and Other Addictions in Drug Discovery." MedChemComm 2 (5): 349-355.
  14. Davies, Mark, Michał Nowotka, George Papadatos, et al. 2015. "ChEMBL Web Services: Streamlining Access to Drug Discovery Data and Utilities." Nucleic Acids Research 43 (W1): W612-W620.
  15. Walters, W. Patrick, and Mark A. Murcko. 2002. "Prediction of 'Drug-Likeness.'". Advanced Drug Delivery Reviews 54 (3): 255–271. https://doi.org/10.1016/S0169-409X(02)00003-0.
  16. Congreve, Miles, Robin Carr, Christopher Murray, and Harren Jhoti. 2003. "A 'Rule of Three' for Fragment-Based Lead Discovery?" Drug Discovery Today 8 (19): 876–877. https://doi.org/10.1016/S1359-6446(03)02831-9.
  17. Brenk, Ruth, Alessandro Schipani, Daniel James, Agata Krasowski, Iain Hugh Gilbert, Julie Frearson, and Paul Graham Wyatt. 2008. "Lessons Learnt from Assembling Screening Libraries for Drug Discovery for Neglected Diseases." ChemMedChem 3 (3): 435-444.
  18. Schomburg, Karen T., Sascha Bietz, Hans Briem, Andrea M. Henzler, Stefan Urbaczek, and Matthias Rarey. 2014. "Facing the Challenges of Structure-Based Target Prediction by Inverse Virtual Screening." Journal of Chemical Information and Modeling 54 (6): 1676-1686.
  19. Bemis, Guy W., and Mark A. Murcko. 1996. "The Properties of Known Drugs. 1. Molecular Frameworks." Journal of Medicinal Chemistry 39 (15): 2887-2893.
  20. Schomburg, Karen T., and Matthias Rarey. 2014. "What Is the Potential of Structure-Based Target Prediction Methods?" Future Medicinal Chemistry 6 (17): 1987-1989.
  21. Bhar, A; Gupta, S; Banerjee, DB. 2026. "From signalling to resistance; delineating the multifaceted role of salicylic acid as the key modulator of biotic stress tolerance." Functional plant biology : FPB. https://doi.org/10.1071/fp25406.
  22. Saleem, A; Ahmad, S; Khattak, SU; Jalil, H. 2026. "Temperature stress-induced production of salicylic acid from endophytic <i>Aspergillus flavus</i> with its <i>in silico</i> and <i>in vitro</i> anti-inflammatory potential and promising effect in combination with ibuprofen." Frontiers in microbiology. https://doi.org/10.3389/fmicb.2026.1777668.
  23. Hornby, SB; Ly, YH; Obagi, ZA; Obagi, ZE. 2026. "A Novel Retinoid and Salicylic Acid Topical Treatment for Moderate-Severe Acne." Journal of drugs in dermatology : JDD. https://doi.org/10.36849/jdd.9390.
  24. Khalil, WA; Ismail, AA; Hassan, MAE; El-Harairy, MA. 2026. "The Protective Role of Salicylic Acid-Conjugated Chitosan Nanoparticles Against Cryodamage in Buffalo Semen." Reproduction in domestic animals = Zuchthygiene. https://doi.org/10.1111/rda.70247.
  25. Abdul Khaliq, A; Naeem, MS; Din, KU; Ahmad, M. 2026. "Ascorbic and salicylic acid regulate antioxidant defense and drought stress responses in maize." Plant signaling & behavior. https://doi.org/10.1080/15592324.2026.2664295.
  26. Mohandas, M; Raj, GS; Suresh, T; Jayaprakash, V. 2026. "Combination therapy using Ciclopirox and Salicylic acid incorporated Chitosan lotion for onychomycosis treatment." International journal of biological macromolecules. https://doi.org/10.1016/j.ijbiomac.2026.152906.
  27. Singh, U; Darshan, D; Singh, SN; Bhushan, A. 2026. "Combined application of hot water and salicylic acid treatment preserves postharvest quality of mangoes." Scientific reports. https://doi.org/10.1038/s41598-026-57333-4.
  28. Al-Najar, F; Shahbazi, S; Reiisi, S; Saffar, B. 2026. "Salicylic acid attenuates paclitaxel-induced toxicity by modulating interleukin expression: an <i>in vivo</i> study." Drug and chemical toxicology. https://doi.org/10.1080/01480545.2025.2593476.
  29. Safaiefar, P; Reiisi, S; Haghi, M; Shirian, S. 2026. "A PVA/chitosan/gelatin scaffold incorporating salicylic acid-loaded TiO₂ nanoparticles enhances collagen I expression and accelerates cutaneous wound repair in mice." Biotechnology progress. https://doi.org/10.1002/btpr.88500.
  30. Jangra, M; Devi, S; Satpal, S; Ahlawat, YK. 2026. "Salicylic acid and silicon cross talk influence physiological and biochemical attributes of sorghum under salinity stress." Scientific reports. https://doi.org/10.1038/s41598-026-56646-8.
  31. Mateo-Bonmatí, E. 2026. "A chromatin reader connects salicylic acid signaling to the RNA polymerase II gearbox in plants." Developmental cell. https://doi.org/10.1016/j.devcel.2026.04.009.
  32. Lima, MRN; Nguyen, NQ; Safi, L; Gill, T. 2026. "Tailored dual release of retinol and salicylic acid from salicylate-based poly(anhydride-ester) microspheres with tunable degradation profiles." International journal of pharmaceutics. https://doi.org/10.1016/j.ijpharm.2026.126905.
  33. Fu, J; Zhu, R; Li, X; Liu, X. 2026. "A Plasmodiophora Brassicae Effector PbCBM1 Promotes Clubroot Susceptibility by Competitively Binding to AtPHB3 to Disrupt Salicylic Acid Biosynthesis in Plants." Plant, cell & environment. https://doi.org/10.1111/pce.70638.
  34. Api, AM; Bartlett, A; Belsito, D; Botelho, D. 2024. "RIFM fragrance ingredient safety assessment, 2-hydroxybenzoic acid, CAS Registry Number 69-72-7." Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association. https://doi.org/10.1016/j.fct.2024.114944.
  35. Sccs,; Panteri, E; ,; ,. 2019. "Opinion of the Scientific Committee on Consumer safety (SCCS) - Opinion on the safety of cosmetic ingredient salicylic acid (CAS 69-72-7)." Regulatory toxicology and pharmacology : RTP. https://doi.org/10.1016/j.yrtph.2019.05.001.
  36. Rougier, André M, Pierard, Gérald, Leveque, Jean Luc, Kligman, Albert. 2004. "Dermo-epidermal stimulation elicited by a salicylic acid lipophilic derivative: a comparison with salicylic acid and all trans retinoic acid." Journal of the American Academy of Dermatology 50 (3): P31. https://doi.org/10.1016/j.jaad.2003.10.127. [DOI ↗]
  37. Anonymous. "benzoic acid with salicylic acid.". https://doi.org/10.18578/bnf.119633046. [DOI ↗]
  38. Anonymous. "Salicylic Acid.". https://doi.org/10.31003/uspnf_r4633_01_01. [DOI ↗]
  39. Anonymous. "salicylic acid.". https://doi.org/10.18578/bnf.735609551. [DOI ↗]
  40. Anonymous. "benzoic acid with salicylic acid.". https://doi.org/10.18578/bnfc.119633046. [DOI ↗]
  41. Bolton, Evan E., Yanli Wang, Paul A. Thiessen, and Stephen H. Bryant. 2008. "PubChem: Integrated Platform of Small Molecules and Biological Activities." Annual Reports in Computational Chemistry 4: 217-241. [DOI ↗]
  42. Kim, Sunghwan, Jie Chen, Tiejun Cheng, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. [DOI ↗]
  43. Kim, Sunghwan, Tiejun Cheng, Jianyong He, Chen Cheng, et al. 2021. "PubChem Protein, Pathway, Reaction, and Disease Specifications." Journal of Cheminformatics 13: 16. [DOI ↗]
  44. Hähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. 2018. "PubChem chemical structure standardization." Journal of Cheminformatics 10: 36. [DOI ↗]
  45. Wang, Yanli, Stephen H. Bryant, Tiejun Cheng, Jiyao Wang, et al. 2017. "PubChem BioAssay: 2017 update." Nucleic Acids Research 45 (D1): D955-D963. [DOI ↗]
  46. Cheng, Tiejun, et al. 2014. "Computation of Octanol-Water Partition Coefficients by Guiding an Additive Model with Knowledge." Journal of Chemical Information and Modeling 54 (3): 793-805. [DOI ↗]
  47. Rahat Nazar, Noushina Iqbal, Nafees A. Khan. 2017. "Salicylic Acid." Springer. ↗
  48. Wilkinson, Mark D., et al. 2016. "The FAIR Guiding Principles for scientific data management and stewardship." Scientific Data 3: 160018. [DOI ↗]
  49. Pitakrut, Sudarut, Sanchayanukun, Phetlada, Muncharoen, Sasithorn. 2023. "Determination of salicylic acid content in pharmaceuticals using chitosan@Fe3O4/CPE electrode detected by SWV technique." ADMET and DMPK. https://doi.org/10.5599/admet.1682. [DOI ↗]
  50. Singh, Parminder, Roberts, Michael S.. 1993. "Dermal and underlying tissue pharmacokinetics of salicylic acid after topical application." Journal of Pharmacokinetics and Biopharmaceutics 21 (4): 337-373. https://doi.org/10.1007/bf01061687. [DOI ↗]
  51. Miners, John O.. 1989. "Drug Interactions Involving Aspirin (Acetylsalicylic Acid) and Salicylic Acid." Clinical Pharmacokinetics 17 (5): 327-344. https://doi.org/10.2165/00003088-198917050-00003. [DOI ↗]
  52. Cooper, James W.. 1976. "Pharmacokinetics of Salicylic Acid." Archives of Dermatology 112 (11): 1610. https://doi.org/10.1001/archderm.1976.01630350076020. [DOI ↗]
  53. Taylor, J. Richard. 1976. "Pharmacokinetics of Salicylic Acid-Reply." Archives of Dermatology 112 (11): 1610. https://doi.org/10.1001/archderm.1976.01630350076021. [DOI ↗]
  54. Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, Brian R. Smith, Keith W. Ward, and Kenneth D. Kopple. 2002. "Molecular Properties That Influence the Oral Bioavailability of Drug Candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
  55. ECHA. 2024. "REACH Guidance." European Chemicals Agency. ↗
  56. Groom, Colin R., Ian J. Bruno, Matthew P. Lightfoot, and Suzanna C. Ward. 2016. "The Cambridge Structural Database." Acta Crystallographica Section B 72 (2): 171-179. ↗
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📚 Überblick über die wissenschaftliche Literatur — CAS 69-72-7MolGod_LITHUB_MAIN
⭐ Wichtigste Erkenntnisse (wissenschaftliche Literatur) 8 Publikationen
🏆 CAS 69-72-7 — multi-criteria ranking (W12): 30% Zitierungen · 20% Aktualität · 20% Thema · 15% historisch · 15% Open Access.
  1. #1
    et al. (2024) · Food and Chemical Toxicology
    Warum es wichtig ist: Aktuell (2024) · open access
    SCORE 7.15 Mechanismus Zitierungen: 1 Open Access DOI ↗ PubMed ↗
  2. #2
    Tian H, Xu L, Li X et al. (2025) · Journal of integrative plant biology
    Warum es wichtig ist: Aktuell (2025) · Übersichtsarbeit · open access
    SCORE 6.25 Übersicht Open Access DOI ↗ PubMed ↗
  3. #3
    Zhu B; Zhang Y; Gao R et al. (2025) · Nature
    Warum es wichtig ist: Pflichtzitat (Kanon) · aktuell (2025)
    SCORE 5.6 Industrie MUST-CITE DOI ↗
  4. #4
    Liu Y; Xu L; Wu M et al. (2025) · Nature
    Warum es wichtig ist: Pflichtzitat (Kanon) · aktuell (2025)
    SCORE 5.6 Industrie MUST-CITE DOI ↗
  5. #5
    SCCS, E. Panteri, Ulrike Bernauer et al. (2019) · Regulatory Toxicology and Pharmacology
    Warum es wichtig ist: Ausgewählt nach einem Multikriterien-Score (Zitierungen + Aktualität + Thema + historisch + OA).
    SCORE 4.51 Mechanismus Zitierungen: 3 DOI ↗
  6. #6
    Galli, C. L., Dusinska, M., Ezendam, J. et al. (2024)
    Warum es wichtig ist: Aktuell (2024)
    SCORE 4 Mechanismus DOI ↗
  7. #7
    OPINION ON salicylic acid (CAS 69-72-7) - Submission I"SCCS/1601/18 - Preliminary opinion
    Ulrike Bernauer, Laurent Bodin, Qasim Chaudhry et al. (2018) · HAL (Le Centre pour la Communication Scientifique Directe)
    Warum es wichtig ist: Ausgewählt nach einem Multikriterien-Score (Zitierungen + Aktualität + Thema + historisch + OA).
    SCORE 3.83 Mechanismus Zitierungen: 2
  8. #8
    Photocarcinogenesis study of glycolic acid and salicylic acid (CAS Nos. 79-14-1 and 69-72-7) in SKH-1 mice (simulated solar light and topical application study).
    (2007) · PubMed
    Warum es wichtig ist: Ausgewählt nach einem Multikriterien-Score (Zitierungen + Aktualität + Thema + historisch + OA).
    SCORE 2.71 Mechanismus Zitierungen: 7
📈 HPLC-Gradient — Optimierer (LSS) VORLAGE

Gradient basierend auf PubChem XLogP3 + LSS (Snyder et al. 2010, Kap. 9).

  • Säule: C18
  • Puffer: phosphate
  • Fluss: 1 mL/min
  • logP: 2.3 (PubChem XLogP3)
  • Rampe: 23% → 95% B, 15 min
  • Gesamtanalysenzeit: 28 min
t (min) %A %B flow (mL/min) Kommentar
0 77 23 1 Start (Gleichgewicht)
2 77 23 1 Ende der Anfangshaltezeit
17 5 95 1 Ende der LSS-Rampe
22 5 95 1 Säulenspülung
23 77 23 1 Rückkehr zu init
28 77 23 1 Reäquilibrierung
📚 Wissenschaftliche Referenzen (Chicago Author-Date)
  1. Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley. — Chapter 9 — gradient elution, LSS theory (cited as Snyder et al. 2010 in tool description).
  2. Schoenmakers, Peter J. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier. — Numerical optimization of gradient programs.
  3. Snyder, L. R., and J. W. Dolan. 2007. High-Performance Gradient Elution: The Practical Application of the Linear-Solvent-Strength Model. Wiley. — Foundational LSS reference for the %B_init = 5 + 8·logP heuristic implemented here.
  4. Nikitas, Pavlos, and Adrian Pappa-Louisi. 2009. "Retention models for isocratic and gradient elution in reversed-phase liquid chromatography." Journal of Chromatography A 1216: 1737-1755. [DOI ↗] — Modern review of gradient retention models — basis for non-LSS extensions.
  5. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. [DOI ↗]
  6. Dong, Michael W. 2019. HPLC and UHPLC for Practicing Scientists. Wiley. https://doi.org/10.1002/9781119313793. — Modern UHPLC gradient programming, sub-2 µm scaling rules.
  7. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. [DOI ↗]
  8. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531. [DOI ↗] — Reference for orthogonal gradient design (2D-LC second dimension).
  9. Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199.
  10. Meyer, Veronika R. 2010. Practical High-Performance Liquid Chromatography. Wiley. — Chapter 7 — practical gradient design with isokratyczny scouting.

REST: /wp-json/molgod/v1/hplc/gradient/69-72-7

🌈 Detektor + Wellenlänge (UV/Vis) 296 nm
VerbindungSalicylic acid
λmax296 nm
λmin230 nm
εmax (M⁻¹·cm⁻¹)4 000
Lösungsmittel (Referenz)methanol
Empfohlene λ296 nm
Empfohlener DetektorUV
AlternativenPDA/DAD, MS, FLD

Datenquelle: Skoog 2017

📚 Wissenschaftliche Referenzen (Chicago Author-Date) 25 refs · 1 baz

METODA Methoden-Bibliografie

  1. Skoog, Douglas A., F. James Holler, and Stanley R. Crouch. 2017. "Principles of Instrumental Analysis." 7th ed. Cengage Learning. ISBN 978-1-305-57721-3.
  2. Perkampus, Heinz-Helmut. 1992. "UV-VIS Spectroscopy and Its Applications." Springer. ISBN 978-3-642-77479-9. →
  3. Sadek, Paul C.. 2002. "The HPLC Solvent Guide." 2nd ed. Wiley-Interscience. ISBN 978-0-471-41138-4.
  4. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." 3rd ed. Wiley. ISBN 978-0-470-16754-0. →
  5. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists." 2nd ed. Wiley. ISBN 978-1-119-31378-3. →
  6. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography." 5th ed. Wiley. ISBN 978-0-470-68218-0.
  7. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531 →
  8. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531 →
  9. Kazakevich, Yuri V., and Rosario LoBrutto, eds.. 2007. "HPLC for Pharmaceutical Scientists." Wiley-Interscience. ISBN 978-0-471-68162-4. →
  10. Kim, Sunghwan, et al.. 2023. "PubChem 2023 update." Nucleic Acids Research 51: D1373-D1380 →

MOLEKUŁA Bibliografie pro CAS (live aus 13+ Datenbanken)

Quellen: db:europepmc (15)

  1. db:europepmc Bhar, A; Gupta, S; Banerjee, DB. 2026. "From signalling to resistance; delineating the multifaceted role of salicylic acid as the key modulator of biotic stress tolerance." Functional plant biology : FPB. https://doi.org/10.1071/fp25406. →
  2. db:europepmc Saleem, A; Ahmad, S; Khattak, SU; Jalil, H. 2026. "Temperature stress-induced production of salicylic acid from endophytic <i>Aspergillus flavus</i> with its <i>in silico</i> and <i>in vitro</i> anti-inflammatory potential and promising effect in combination with ibuprofen." Frontiers in microbiology. https://doi.org/10.3389/fmicb.2026.1777668. →
  3. db:europepmc Hornby, SB; Ly, YH; Obagi, ZA; Obagi, ZE. 2026. "A Novel Retinoid and Salicylic Acid Topical Treatment for Moderate-Severe Acne." Journal of drugs in dermatology : JDD. https://doi.org/10.36849/jdd.9390. →
  4. db:europepmc Khalil, WA; Ismail, AA; Hassan, MAE; El-Harairy, MA. 2026. "The Protective Role of Salicylic Acid-Conjugated Chitosan Nanoparticles Against Cryodamage in Buffalo Semen." Reproduction in domestic animals = Zuchthygiene. https://doi.org/10.1111/rda.70247. →
  5. db:europepmc Abdul Khaliq, A; Naeem, MS; Din, KU; Ahmad, M. 2026. "Ascorbic and salicylic acid regulate antioxidant defense and drought stress responses in maize." Plant signaling & behavior. https://doi.org/10.1080/15592324.2026.2664295. →
  6. db:europepmc Mohandas, M; Raj, GS; Suresh, T; Jayaprakash, V. 2026. "Combination therapy using Ciclopirox and Salicylic acid incorporated Chitosan lotion for onychomycosis treatment." International journal of biological macromolecules. https://doi.org/10.1016/j.ijbiomac.2026.152906. →
  7. db:europepmc Singh, U; Darshan, D; Singh, SN; Bhushan, A. 2026. "Combined application of hot water and salicylic acid treatment preserves postharvest quality of mangoes." Scientific reports. https://doi.org/10.1038/s41598-026-57333-4. →
  8. db:europepmc Al-Najar, F; Shahbazi, S; Reiisi, S; Saffar, B. 2026. "Salicylic acid attenuates paclitaxel-induced toxicity by modulating interleukin expression: an <i>in vivo</i> study." Drug and chemical toxicology. https://doi.org/10.1080/01480545.2025.2593476. →
  9. db:europepmc Safaiefar, P; Reiisi, S; Haghi, M; Shirian, S. 2026. "A PVA/chitosan/gelatin scaffold incorporating salicylic acid-loaded TiO₂ nanoparticles enhances collagen I expression and accelerates cutaneous wound repair in mice." Biotechnology progress. https://doi.org/10.1002/btpr.88500. →
  10. db:europepmc Jangra, M; Devi, S; Satpal, S; Ahlawat, YK. 2026. "Salicylic acid and silicon cross talk influence physiological and biochemical attributes of sorghum under salinity stress." Scientific reports. https://doi.org/10.1038/s41598-026-56646-8. →
  11. db:europepmc Mateo-Bonmatí, E. 2026. "A chromatin reader connects salicylic acid signaling to the RNA polymerase II gearbox in plants." Developmental cell. https://doi.org/10.1016/j.devcel.2026.04.009. →
  12. db:europepmc Lima, MRN; Nguyen, NQ; Safi, L; Gill, T. 2026. "Tailored dual release of retinol and salicylic acid from salicylate-based poly(anhydride-ester) microspheres with tunable degradation profiles." International journal of pharmaceutics. https://doi.org/10.1016/j.ijpharm.2026.126905. →
  13. db:europepmc Fu, J; Zhu, R; Li, X; Liu, X. 2026. "A Plasmodiophora Brassicae Effector PbCBM1 Promotes Clubroot Susceptibility by Competitively Binding to AtPHB3 to Disrupt Salicylic Acid Biosynthesis in Plants." Plant, cell & environment. https://doi.org/10.1111/pce.70638. →
  14. db:europepmc Api, AM; Bartlett, A; Belsito, D; Botelho, D. 2024. "RIFM fragrance ingredient safety assessment, 2-hydroxybenzoic acid, CAS Registry Number 69-72-7." Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association. https://doi.org/10.1016/j.fct.2024.114944. →
  15. db:europepmc Sccs,; Panteri, E; ,; ,. 2019. "Opinion of the Scientific Committee on Consumer safety (SCCS) - Opinion on the safety of cosmetic ingredient salicylic acid (CAS 69-72-7)." Regulatory toxicology and pharmacology : RTP. https://doi.org/10.1016/j.yrtph.2019.05.001. →

REST: /wp-json/molgod/v1/hplc/detector/69-72-7

📐 HPLC-Peaksymmetrie-Rechner (USP Tf / As)

Berechnen Sie den USP-Tailing-Faktor (T) und die Asymmetrie (As) aus den Peak-Halbwertsbreiten. Geben Sie a (linke Halbbreite) und b (rechte Halbbreite) an, gemessen bei 5% oder 10% der Peakhöhe.

📚 Referenzen (Chicago Author-Date)
  1. USP General Chapter <621>. 2024. "Chromatography." United States Pharmacopeial Convention. [link ↗] — Defines USP Tailing Factor T = (a+b)/(2a) measured at 5% peak height.
  2. International Council for Harmonisation (ICH). 2023. "Validation of Analytical Procedures Q2(R2)." ICH Expert Working Group. [link ↗] — Tailing factor is a system suitability parameter (Section 6).
  3. Foley, Joe P., and John G. Dorsey. 1983. "Equations for calculation of chromatographic figures of merit for ideal and skewed peaks." Analytical Chemistry 55: 730-737 https://doi.org/10.1021/ac00255a033 [link ↗] — Original asymmetry factor As = b/a at 10% height (Foley & Dorsey 1983).
  4. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." Wiley. https://doi.org/10.1002/9780470508183 [link ↗] — Chapter 2.4 — peak shape diagnostics and remedies.
  5. Dolan, John W.. 2003. "Peak tailing and resolution." LCGC North America 21: 610-614 [link ↗] — How tailing factor degrades effective resolution.
  6. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531 https://doi.org/10.1021/ac101742z [link ↗] — Modern numerical deconvolution for asymmetric peaks.
  7. Kromidas, Stavros. 2017. "HPLC Made to Measure: A Practical Handbook for Optimization." Wiley-VCH. — Practical Tf and As thresholds for routine QC.
  8. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists." Wiley. https://doi.org/10.1002/9781119313793 [link ↗]
  9. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography." Wiley.
  10. Heyden, Yvan Vander, et al.. 2009. "Robustness of pharmaceutical liquid chromatographic methods." Journal of Chromatography B 877: 2120-2129 https://doi.org/10.1016/j.jchromb.2008.10.052 [link ↗]
📊 Rechner für Auflösung und Bodenzahl (Rs, N, H)

Berechnen Sie die Auflösung Rs, die theoretische Bodenzahl N und HETP (H) für ein Paar von HPLC-Peaks. Geben Sie die Retentionszeiten, Peakbreiten (bei 50% oder an der Basis) und die Säulenlänge an.

📚 Referenzen (Chicago Author-Date)
  1. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." 3rd ed. John Wiley & Sons. ISBN 978-0-470-16754-0. https://doi.org/10.1002/9780470508183 [link ↗] — Chapter 2 covers resolution, plate count and HETP fundamentals (Snyder et al. 2010).
  2. USP General Chapter <621>. 2024. "Chromatography." USP-NF 2024 ed. United States Pharmacopeial Convention. [link ↗] — Defines Rs >= 1.5 acceptance criterion and N calculation methods.
  3. Dolan, John W.. 2003. "How much resolution is enough?." LCGC North America 21: 350-353 [link ↗] — Practical guidance on Rs targets for routine method development.
  4. Van Deemter, J. J., F. J. Zuiderweg, and A. Klinkenberg. 1956. "Longitudinal diffusion and resistance to mass transfer as causes of nonideality in chromatography." Chemical Engineering Science 5: 271-289 https://doi.org/10.1016/0009-2509(56)80003-1 [link ↗] — Origin of N = 5.54·(tr/w0.5)² half-height plate count formulation.
  5. Giddings, J. Calvin. 1965. "Dynamics of Chromatography, Part I: Principles and Theory." Marcel Dekker. ISBN 978-0-8247-1357-7. — Resolution equation Rs = (1/4)·√N·(α-1)/α·k/(1+k) (master equation).
  6. Foley, Joe P., and John G. Dorsey. 1983. "Equations for calculation of chromatographic figures of merit for ideal and skewed peaks." Analytical Chemistry 55: 730-737 https://doi.org/10.1021/ac00255a033 [link ↗] — Skewed-peak corrections to apparent N.
  7. Knox, John H.. 1977. "Practical aspects of LC theory." Journal of Chromatographic Science 15: 352-364 https://doi.org/10.1093/chromsci/15.9.352 [link ↗]
  8. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772 https://doi.org/10.1016/j.chroma.2008.11.094 [link ↗]
  9. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists." 2nd ed. Wiley. ISBN 978-1-119-31378-3. https://doi.org/10.1002/9781119313793 [link ↗]
  10. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography." 5th ed. Wiley. ISBN 978-0-470-68218-0.
🧪 Systemeignung — Live-Rechner (USP <621>)

Geben Sie Daten aus 5-6 Injektionen ein (Flächen, tR, Tailing, Böden) — der Rechner berechnet %RSD, Mittelwerte und prüft die Konformität mit USP <621>. Sie können CSV (kommagetrennt) einfügen oder einzelne Werte bearbeiten.

📚 Referenzen (Chicago Author-Date)
  1. USP General Chapter <621>. 2024. "Chromatography (System Suitability section)." USP-NF 2024 ed. United States Pharmacopeial Convention. [link ↗] — Defines RSD area < 2%, tailing < 2.0, N > 2000 acceptance criteria.
  2. International Council for Harmonisation (ICH). 2023. "Validation of Analytical Procedures Q2(R2)." ICH Expert Working Group. [link ↗] — Section 5.4 — system suitability is part of method validation.
  3. US Food and Drug Administration (FDA). 2018. "Reviewer Guidance: Validation of Chromatographic Methods." US Food and Drug Administration. [link ↗] — CDER reviewer perspective on chromatographic validation expectations.
  4. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." 3rd ed. Wiley. — Chapter 2 — system suitability fundamentals (RSD, Tf, N).
  5. Heyden, Yvan Vander, et al.. 2009. "Robustness of pharmaceutical liquid chromatographic methods." — Robustness vs. system suitability — design-of-experiments framework.
  6. Rozet, Eric, et al.. 2013. "Analysis of recent pharmaceutical regulatory documents on analytical method validation."
  7. European Medicines Agency (EMA). 2011. "Guideline on bioanalytical method validation EMEA/CHMP/EWP/192217/2009." EMA. [link ↗] — EMA companion guideline with bioanalytical SS criteria.
  8. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists." 2nd ed. Wiley. — UHPLC-specific suitability adjustments (n=5 vs. n=6).
  9. Kazakevich, Yuri V., and Rosario LoBrutto, eds.. 2007. "HPLC for Pharmaceutical Scientists." Wiley-Interscience.
  10. AOAC International. 2016. "Appendix F: Guidelines for Standard Method Performance Requirements." AOAC INTERNATIONAL. [link ↗] — Alternative SS thresholds for food/dietary samples.
⚗️ Jonizacja w funkcji pH (Henderson-Hasselbalch)MolGod_PHION_1

Typ: Kwas · pKa: 2.97

024681012140%50%100%% zjonizowany% niejonowypH
pH% jonowy% niejonowy
00.1 %99.9 %
29.7 %90.3 %
491.5 %8.5 %
699.9 %0.1 %
8100.0 %0.0 %
10100.0 %0.0 %
12100.0 %0.0 %
14100.0 %0.0 %
Źródła dla tej substancji (8)
  • CRC Handbook 91st ed.
    Lide, David R., ed. 2010. CRC Handbook of Chemistry and Physics. 91st ed. Boca Raton, FL: CRC Press.
  • CRC Handbook 105th ed.
    Rumble, John R., Thomas J. Bruno, Maria J. Doa, and Donald R. Burgess, eds. 2024. CRC Handbook of Chemistry and Physics. 105th ed. Boca Raton, FL: CRC Press.
  • NIST WebBook — link
    Linstrom, Peter J., and William G. Mallard, eds. 2024. NIST Chemistry WebBook. NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology.
  • PubChem CID 338 — link
    Kim, Sunghwan, Jie Chen, Tiejun Cheng, Asta Gindulyte, Jia He, Siqian He, Qingliang Li, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. PubChem CID 338.
  • DrugBank DB00936 — link
    Knox, Craig, Mike Wilson, Christen M. Klinger, Mark Franklin, Eponine Oler, Alex Wilson, Allison Pon, et al. 2024. "DrugBank 6.0: the DrugBank Knowledgebase for 2024." Nucleic Acids Research 52 (D1): D1265-D1275. DrugBank ID DB00936.
  • ChEMBL CHEMBL424 — link
    Zdrazil, Barbara, Eloy Felix, Fiona Hunter, Emma J. Manners, James Blackshaw, Sybilla Corbett, Marleen de Veij, et al. 2024. "The ChEMBL Database in 2023." Nucleic Acids Research 52 (D1): D1180-D1192. ChEMBL ID CHEMBL424.
  • IUPAC
    Serjeant, E. P., and Boyd Dempsey. 1979. Ionisation Constants of Organic Acids in Aqueous Solution. IUPAC Chemical Data Series No. 23. Oxford: Pergamon Press.
  • NIST
    Goldberg, Robert N., Nand Kishore, and Rebecca Lennen. 2002. "Thermodynamic Quantities for the Ionization Reactions of Buffers." Journal of Physical and Chemical Reference Data 31 (2): 231-370.
Bibliografia metody (Chicago)
  • Henderson, L. J. 1908. "Concerning the Relationship between the Strength of Acids and Their Capacity to Preserve Neutrality." American Journal of Physiology 21 (4): 173-179.
  • Hasselbalch, K. A. 1917. "Die Berechnung der Wasserstoffzahl des Blutes aus der freien und gebundenen Kohlensäure desselben." Biochemische Zeitschrift 78: 112-144.
  • Po, Henry N., and N. M. Senozan. 2001. "The Henderson-Hasselbalch Equation: Its History and Limitations." Journal of Chemical Education 78 (11): 1499-1503.
  • Avdeef, Alex. 2012. "Absorption and Drug Development: Solubility, Permeability, and Charge State." 2nd ed. Wiley.
  • Avdeef, Alex. 2007. "Solubility of sparingly-soluble ionizable drugs." Advanced Drug Delivery Reviews 59 (7): 568-590.
  • Volgyi, Gergely, et al. 2007. "Potentiometric and spectrophotometric pKa determination of water-insoluble compounds." Analytica Chimica Acta 583 (2): 418-428.
  • Fini, Adamo, Giuseppe Fazio, and Giuseppina Feroci. 1997. "Solubility and solubilization properties of non-steroidal anti-inflammatory drugs." Pharmaceutica Acta Helvetiae 70 (4): 305-318.
  • Mauger, John W., Anthony N. Paruta, and Robert J. Gerraughty. 1972. "Solubilities of sulfadiazine, sulfisomidine, and sulfadimethoxine." Journal of Pharmaceutical Sciences 61 (1): 94-97.
  • Lyman, Warren J., William F. Reehl, and David H. Rosenblatt. 1990. "Handbook of Chemical Property Estimation Methods." American Chemical Society.
  • Marcus, Yizhak. 1998. "The Properties of Solvents." Wiley.
  • Serjeant, E. P., and Boyd Dempsey. 1979. Ionisation Constants of Organic Acids in Aqueous Solution. IUPAC Chemical Data Series No. 23. Oxford: Pergamon Press.
  • Perrin, Douglas D. 1965. Dissociation Constants of Organic Bases in Aqueous Solution. IUPAC. London: Butterworths.
  • Goldberg, Robert N., Nand Kishore, and Rebecca Lennen. 2002. "Thermodynamic Quantities for the Ionization Reactions of Buffers." Journal of Physical and Chemical Reference Data 31 (2): 231-370.
  • Rumble, John R., Thomas J. Bruno, Maria J. Doa, and Donald R. Burgess, eds. 2024. CRC Handbook of Chemistry and Physics. 105th ed. Boca Raton, FL: CRC Press.
  • Lide, David R., ed. 2010. CRC Handbook of Chemistry and Physics. 91st ed. Boca Raton, FL: CRC Press.
  • Kim, Sunghwan, Jie Chen, Tiejun Cheng, Asta Gindulyte, Jia He, Siqian He, Qingliang Li, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380.
  • Knox, Craig, Mike Wilson, Christen M. Klinger, Mark Franklin, Eponine Oler, Alex Wilson, Allison Pon, et al. 2024. "DrugBank 6.0: the DrugBank Knowledgebase for 2024." Nucleic Acids Research 52 (D1): D1265-D1275.
  • Zdrazil, Barbara, Eloy Felix, Fiona Hunter, Emma J. Manners, James Blackshaw, Sybilla Corbett, Marleen de Veij, et al. 2024. "The ChEMBL Database in 2023." Nucleic Acids Research 52 (D1): D1180-D1192.
  • Kanehisa, Minoru, Miho Furumichi, Yoko Sato, Masayuki Kawashima, and Mari Ishiguro-Watanabe. 2023. "KEGG for taxonomy-based analysis of pathways and genomes." Nucleic Acids Research 51 (D1): D587-D592.
  • Linstrom, Peter J., and William G. Mallard, eds. 2024. NIST Chemistry WebBook. NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology.
  • Nelson, David L., and Michael M. Cox. 2017. Lehninger Principles of Biochemistry. 7th ed. New York: W. H. Freeman.
📈 UV-VIS-Spektrenvorhersage (200-400 nm) λmax 296 nm MolGod_UVVIS_1
0%25%50%75%100%200250300350400296 nmA = ε·c·lA / Aₘₐₓ (%)
VerbindungSalicylic acid
λmax296 nm
λmin230 nm
εmax (M⁻¹·cm⁻¹)4 000
Lösungsmittel (Abfrage)water
Lösungsmittel (Referenz)methanol
Konzentration (M)1e-4
Schichtdicke (cm)1
FWHM der Kurve80 nm

Modell: Gauß-Kurve zentriert auf λmax mit Skalierung nach dem Beer-Lambert-Gesetz A = ε · c · l. Transmission T = 10^(-A) · 100%.

📚 Wissenschaftliche Referenzen (Chicago Author-Date)
  1. Bhar, A; Gupta, S; Banerjee, DB. 2026. "From signalling to resistance; delineating the multifaceted role of salicylic acid as the key modulator of biotic stress tolerance." Functional plant biology : FPB. https://doi.org/10.1071/fp25406. [DOI]
  2. Saleem, A; Ahmad, S; Khattak, SU; Jalil, H. 2026. "Temperature stress-induced production of salicylic acid from endophytic <i>Aspergillus flavus</i> with its <i>in silico</i> and <i>in vitro</i> anti-inflammatory potential and promising effect in combination with ibuprofen." Frontiers in microbiology. https://doi.org/10.3389/fmicb.2026.1777668. [DOI]
  3. Hornby, SB; Ly, YH; Obagi, ZA; Obagi, ZE. 2026. "A Novel Retinoid and Salicylic Acid Topical Treatment for Moderate-Severe Acne." Journal of drugs in dermatology : JDD. https://doi.org/10.36849/jdd.9390. [DOI]
  4. Khalil, WA; Ismail, AA; Hassan, MAE; El-Harairy, MA. 2026. "The Protective Role of Salicylic Acid-Conjugated Chitosan Nanoparticles Against Cryodamage in Buffalo Semen." Reproduction in domestic animals = Zuchthygiene. https://doi.org/10.1111/rda.70247. [DOI]
  5. Abdul Khaliq, A; Naeem, MS; Din, KU; Ahmad, M. 2026. "Ascorbic and salicylic acid regulate antioxidant defense and drought stress responses in maize." Plant signaling & behavior. https://doi.org/10.1080/15592324.2026.2664295. [DOI]
  6. Mohandas, M; Raj, GS; Suresh, T; Jayaprakash, V. 2026. "Combination therapy using Ciclopirox and Salicylic acid incorporated Chitosan lotion for onychomycosis treatment." International journal of biological macromolecules. https://doi.org/10.1016/j.ijbiomac.2026.152906. [DOI]
  7. Singh, U; Darshan, D; Singh, SN; Bhushan, A. 2026. "Combined application of hot water and salicylic acid treatment preserves postharvest quality of mangoes." Scientific reports. https://doi.org/10.1038/s41598-026-57333-4. [DOI]
  8. Al-Najar, F; Shahbazi, S; Reiisi, S; Saffar, B. 2026. "Salicylic acid attenuates paclitaxel-induced toxicity by modulating interleukin expression: an <i>in vivo</i> study." Drug and chemical toxicology. https://doi.org/10.1080/01480545.2025.2593476. [DOI]
  9. Safaiefar, P; Reiisi, S; Haghi, M; Shirian, S. 2026. "A PVA/chitosan/gelatin scaffold incorporating salicylic acid-loaded TiO₂ nanoparticles enhances collagen I expression and accelerates cutaneous wound repair in mice." Biotechnology progress. https://doi.org/10.1002/btpr.88500. [DOI]
  10. Jangra, M; Devi, S; Satpal, S; Ahlawat, YK. 2026. "Salicylic acid and silicon cross talk influence physiological and biochemical attributes of sorghum under salinity stress." Scientific reports. https://doi.org/10.1038/s41598-026-56646-8. [DOI]
  11. Mateo-Bonmatí, E. 2026. "A chromatin reader connects salicylic acid signaling to the RNA polymerase II gearbox in plants." Developmental cell. https://doi.org/10.1016/j.devcel.2026.04.009. [DOI]
  12. Lima, MRN; Nguyen, NQ; Safi, L; Gill, T. 2026. "Tailored dual release of retinol and salicylic acid from salicylate-based poly(anhydride-ester) microspheres with tunable degradation profiles." International journal of pharmaceutics. https://doi.org/10.1016/j.ijpharm.2026.126905. [DOI]
  13. Fu, J; Zhu, R; Li, X; Liu, X. 2026. "A Plasmodiophora Brassicae Effector PbCBM1 Promotes Clubroot Susceptibility by Competitively Binding to AtPHB3 to Disrupt Salicylic Acid Biosynthesis in Plants." Plant, cell & environment. https://doi.org/10.1111/pce.70638. [DOI]
  14. Api, AM; Bartlett, A; Belsito, D; Botelho, D. 2024. "RIFM fragrance ingredient safety assessment, 2-hydroxybenzoic acid, CAS Registry Number 69-72-7." Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association. https://doi.org/10.1016/j.fct.2024.114944. [DOI]
  15. Sccs,; Panteri, E; ,; ,. 2019. "Opinion of the Scientific Committee on Consumer safety (SCCS) - Opinion on the safety of cosmetic ingredient salicylic acid (CAS 69-72-7)." Regulatory toxicology and pharmacology : RTP. https://doi.org/10.1016/j.yrtph.2019.05.001. [DOI]
  16. Linstrom, Peter J., and William G. Mallard, eds. 2023. NIST Chemistry WebBook, NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. [DOI]
  17. Mayerhöfer, Thomas G., Samir Pahlow, and Jürgen Popp. 2020. "The Bouguer-Beer-Lambert Law: Shining Light on the Obscure." ChemPhysChem 21 (18): 2029-2046. [DOI]
  18. Skoog, Douglas A., F. James Holler, and Stanley R. Crouch. 2017. Principles of Instrumental Analysis. 7th ed. Boston: Cengage Learning. ISBN 978-1-305-57721-3.
  19. Lindon, John C., George E. Tranter, and David W. Koppenaal, eds. 2017. "Encyclopedia of Spectroscopy and Spectrometry." 3rd ed. Amsterdam: Academic Press. ISBN 978-0-12-803224-4.
  20. Field, Leslie D., Sev Sternhell, and John R. Kalman. 2013. "Organic Structures from Spectra." 5th ed. Chichester: Wiley. ISBN 978-1-119-96582-6.
  21. Reusch, William. 2013. "Virtual Textbook of Organic Chemistry: Spectroscopy." East Lansing, MI: Michigan State University.
  22. Lampman, Gary M., Donald L. Pavia, George S. Kriz, and James R. Vyvyan. 2010. "Spectroscopy." 4th ed. Belmont, CA: Cengage Learning. ISBN 978-0-495-88992-9.
  23. Kalsi, P. S. 2010. "Spectroscopy of Organic Compounds." 6th ed. New Delhi: New Age International. ISBN 978-81-224-2032-9.
  24. Williams, Dudley H., and Ian Fleming. 2008. "Spectroscopic Methods in Organic Chemistry." 6th ed. London: McGraw-Hill. ISBN 978-0-07-711559-0.
  25. Sadek, Paul C. 2002. The HPLC Solvent Guide. 2nd ed. Hoboken: Wiley. ISBN 978-0-471-41242-2.
  26. Banwell, Colin N., and Elaine M. McCash. 1994. "Fundamentals of Molecular Spectroscopy." 4th ed. London: McGraw-Hill. ISBN 978-0-07-707976-1.
  27. Perkampus, Heinz-Helmut. 1992. UV-VIS Spectroscopy and Its Applications. Berlin: Springer. https://doi.org/10.1007/978-3-642-77479-9.
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  31. Lambert, Johann Heinrich. 1760. Photometria. Augsburg: Sumptibus Vidae.
🔍 Bestätigung durch unabhängige Quellen SINGLE λmax = 303 nm (1 Quellen, ±5 nm)
  • 🗃️ database Kim, Sunghwan, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. https://doi.org/10.1093/nar/gkac956. UV spectrum data for CAS 69-72-7 sourced from Hazardous Substances Data Bank (HSDB). PubChem CID: 338. Accessed 2026. λ=303 nm
  • 🔬 peer-reviewed Anonymous. 2025. "Development and Validation of a UV Spectrophotometric Absorbance Correction Method for the Simultaneous Estimation of Salicylic Acid and Niacinamide in bulk and liquid dosage form." Journal of Carcinogenesis. https://doi.org/10.64149/j.carcinog.24.1s.36-40. [DOI]
  • 🔬 peer-reviewed Chintia D, Resca S.S., Anggra I.N.A. 2024. "Analysis of Salicylic Acid in Biological Fluids (Serosal) Using Uv-Vis Spectrophotometry." Strada Journal of Pharmacy 6 (1): 104-108. https://doi.org/10.30994/sjp.v6i1.163. [DOI]

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📚 REFERENZEN (Gesammelte Bibliografie, Chicago Author-Date) 128 Einträge

Alle wissenschaftlichen Quellen, die in den Akkordeons oben für CAS 69-72-7 zitiert werden.Format: Chicago Manual of Style, 17. Aufl., Autor-Datum-System.

🗄️ Wissenschaftliche Datenbanken

  1. NIST. n.d. NIST Chemistry WebBook: CAS 69-72-7. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=69-72-7.
  2. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 69-72-7. Tsukuba, Japan: National Institute of Advanced Industrial Science and Technology. https://sdbs.db.aist.go.jp/.
  3. Linstrom, Peter J., and William G. Mallard, eds. n.d. NIST Chemistry WebBook: NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. https://doi.org/10.18434/T4D303.
  4. PubChem. n.d. PubChem Compound Summary: CAS 69-72-7. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=69-72-7.
  5. U.S. EPA. n.d. CompTox Chemicals Dashboard: CAS 69-72-7. Research Triangle Park, NC: U.S. Environmental Protection Agency. https://comptox.epa.gov/dashboard/chemical/details/DTXSID7026368.

📐 Standards / Richtlinien

  1. ICH. 2003. "Stability Testing of New Drug Substances and Products: Q1A(R2)." Geneva: International Council for Harmonisation of Technical Requirements for Pharmaceuticals for Human Use. https://database.ich.org/sites/default/files/Q1A%28R2%29%20Guideline.pdf.
  2. National Fire Protection Association (NFPA). 2024. "NFPA 30: Flammable and Combustible Liquids Code." NFPA, Quincy, MA. https://www.nfpa.org/codes-and-standards/all-codes-and-standards/list-of-codes-and-standards/detail?code=30.
  3. Occupational Safety and Health Administration (OSHA). 2023. "29 CFR 1910.106 — Flammable Liquids." U.S. Department of Labor, Federal Register. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.106.
  4. European Chemicals Agency (ECHA). 2024. "Annex VI to Regulation (EC) No 1272/2008 (CLP) — Harmonised Classification and Labelling." ECHA, Helsinki / Official Journal of the European Union. https://echa.europa.eu/regulations/clp/clp-classification.
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms — Part 1: Terminology and performance requirements for chemical risks." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=205:110:::::FSP_PROJECT,FSP_ORG_ID:38536,6080&cs=1B0DAA8B85DF42E4A2C70E5D71F0BFA32.
  6. European Committee for Standardization (CEN). 2001. "EN 166:2001 — Personal eye-protection — Specifications." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:6541&cs=1F1A4E0A78C4DB6A28DBE2E8C29D89DCF.
  7. European Committee for Standardization (CEN). 2009. "EN 14605:2005+A1:2009 — Protective clothing against liquid chemicals — Performance requirements for clothing with liquid-tight (Type 3) or spray-tight (Type 4) connections." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:21581&cs=1A04A2D3C7CC58E9E6CB58D55F7EBFB7E.
  8. National Institute for Occupational Safety and Health (NIOSH). 2017. "Recommendations for Chemical Protective Clothing: A Companion to the NIOSH Pocket Guide." U.S. Department of Health & Human Services / CDC. https://www.cdc.gov/niosh/ncpc/default.html.
  9. Occupational Safety and Health Administration (OSHA). 2011. "Personal Protective Equipment — General requirements." U.S. Department of Labor — 29 CFR 1910.132. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.132.

📖 Bücher

  1. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook, 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/Hansen-Solubility-Parameters-A-Users-Handbook/Hansen/p/book/9780849372483.
  2. Barton, Allan F. M. 1991. CRC Handbook of Solubility Parameters and Other Cohesion Parameters: 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/CRC-Handbook-of-Solubility-Parameters-and-Other-Cohesion-Parameters/Barton/p/book/9780849301766.
  3. Connors, Kenneth A., Gordon L. Amidon, and Valentino J. Stella. 1986. Chemical Stability of Pharmaceuticals: A Handbook for Pharmacists, 2nd ed.. New York: Wiley. https://doi.org/10.1002/0471734683.
  4. Rumble, John R., ed. 2019. CRC Handbook of Chemistry and Physics: 100th Edition. Boca Raton, FL: CRC Press. https://hbcp.chemnetbase.com/.
  5. Urben, Peter G. 2017. Bretherick's Handbook of Reactive Chemical Hazards, 8th Edition. Academic Press / Elsevier, Oxford. https://www.sciencedirect.com/book/9780081010594.

📄 Wissenschaftliche Artikel (peer-reviewed)

  1. Stefanis, Emmanuel, and Costas Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." International Journal of Thermophysics 29: 568-585. https://doi.org/10.1007/s10765-008-0415-z.
  2. Stoll, Vincent S., and John S. Blanchard. 1990. "Buffers: Principles and Practice: In Methods in Enzymology, vol. 182." San Diego: Academic Press. https://doi.org/10.1016/0076-6879(90)82008-P.

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Opis

Kwas salicylowy (kwas 2-hydroksybenzoesowy), CAS 69-72-7, czysty odczynnik laboratoryjny. Wzor C7H6O3. Zastosowanie w syntezie, analityce, kosmetyce. Jakosc PREMIUM .

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