anilina — etichetta CAS 62-53-3

anilina

IARC Gruppo 2A — Probabilmente cancerogena per l'uomo
CAS: 62-53-3 | Fonte IARC

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Reagente chimico Anilina (CAS 62-53-3). Scheda enciclopedica completa — classificazione, proprietà e dati di sicurezza — di seguito.

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MolGod_SDSCARD_1
REACH 2020/878
v1 · 18.07.2026
Kategoria:
🧬 Visualizzatore di molecole 3D
Caricamento molecola...
Modello 3D Aniline, CAS 62-53-3, formula molecolare C6H7N, massa molare 93.13 g/mol

Dati trascritti da registri normativi e letteratura tecnica, con indicazione della fonte e dell'edizione. Non sostituiscono la scheda di dati di sicurezza del fornitore. I campi privi di fonte registrata sono contrassegnati come tali.

Panoramica chimica: AnilineMolGod_OVERVIEW_1
Formula molecolareC6H7N[1]
Peso molecolare93.13 g/mol[1]
Punto di fusione-6.3 °C[1][2][3]
Punto di ebollizione184.1 °C[1][2][3]
Densità1.0217 g/cm³[1][2][3]
LogP (lipofilia)0.9[1][3]
pKa4.6[3]
Nome IUPACaniline[1]
SMILESC1=CC=C(C=C1)N[1]
InChIKeyPAYRUJLWNCNPSJ-UHFFFAOYSA-N[1]

Sinonimi: ANILINE · Benzenamine · 62-53-3 · Phenylamine · Aminobenzene

Fonti dei dati: PubChem (NLM/NIH), CRC Handbook 105th ed. (Haynes 2024)
Ultimo aggiornamento: 2026-06-30

📚 Riferimenti scientifici (Chicago Author-Date) (3 sources)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Formula molecolare · Peso molecolare · Punto di fusione · Punto di ebollizione · Densità · LogP (lipofilia) · Nome IUPAC · SMILES · InChIKey
  2. DECHEMA, PTB, and BAM. CHEMSAFE - Database of Evaluated Safety Characteristics for the Avoidance of Explosions. Frankfurt am Main: DECHEMA e.V.; Braunschweig/Berlin: Physikalisch-Technische Bundesanstalt and Bundesanstalt fur Materialforschung und -prufung. ↗ dotyczy: Punto di fusione · Punto di ebollizione · Densità
  3. Rumble, J.R., ed. CRC Handbook of Chemistry and Physics. 105th ed. Boca Raton: CRC Press, 2024. ↗ dotyczy: Punto di fusione · Punto di ebollizione · Densità · LogP (lipofilia) · pKa

RICERCA SCIENTIFICA

[1]Europe PMC2026
Regulating the Acidity and Pore Structure of Hβ Zeolite with Citric Acid Concentration for Optimized Aniline Condensation Catalysis.
et al.. (2026). "Regulating the Acidity and Pore Structure of Hβ Zeolite with Citric Acid Concentration for Optimized Aniline Condensation Catalysis.". https://doi.org/10.3390/ma19101993
Vai allo studio completo ↗
[2]Europe PMC2026
Synthesis, biological evaluation, molecular docking, molecular dynamics simulation, and ADME studies of novel carbazole-aniline hybrids as cytotoxic agents.
et al.. (2026). "Synthesis, biological evaluation, molecular docking, molecular dynamics simulation, and ADME studies of novel carbazole-aniline hybrids as cytotoxic agents.". https://doi.org/10.1186/
Vai allo studio completo ↗
[3]Europe PMC2026
Construction of a Synthetic Aniline-Degrading Consortium Consisting of Pseudomonas sp. RF and Acidovorax sp. PH Guided by Soil…
et al.. (2026). "Construction of a Synthetic Aniline-Degrading Consortium Consisting of Pseudomonas sp. RF and Acidovorax sp. PH Guided by Soil Niche Information from Contaminated Sites.". https://doi
Vai allo studio completo ↗
[4]Europe PMC2026
Aniline Electropolymerization on Indium-Tin Oxide Nanofilms with Different Surface Resistivity: A Comprehensive Study.
et al.. (2026). "Aniline Electropolymerization on Indium-Tin Oxide Nanofilms with Different Surface Resistivity: A Comprehensive Study.". https://doi.org/10.3390/nano16030165
Vai allo studio completo ↗
[5]Europe PMC2026
Elimination of Aniline from Aquatic Solution through Activated Carbon Prepared from Phoenix Dactylifera Kinetic and Thermodynamic Studies.
(2026). "Elimination of Aniline from Aquatic Solution through Activated Carbon Prepared from Phoenix Dactylifera Kinetic and Thermodynamic Studies.". https://doi.org/10.1021/acsomega.5c06688
Vai allo studio completo ↗
[6]Europe PMC2025
Optimization of photochemical decomposition of aniline in aqueous solutions and assessment of effluent toxicity using Pseudomonas aeruginosa ATCC…
et al.. (2025). "Optimization of photochemical decomposition of aniline in aqueous solutions and assessment of effluent toxicity using Pseudomonas aeruginosa ATCC 27853.". https://doi.org/10.1038/s415
Vai allo studio completo ↗
[7]Europe PMC2025
Traditional and photocatalytic conversion of aniline into azocompounds - a comprehensive experimental and theoretical review.
et al.. (2025). "Traditional and photocatalytic conversion of aniline into azocompounds - a comprehensive experimental and theoretical review.". https://doi.org/10.1039/d5ra03828f
Vai allo studio completo ↗
[8]Europe PMC2025
Integrated Physiological, Transcriptomic and Metabolomic Analyses of the Response of Rice to Aniline Toxicity.
et al.. (2025). "Integrated Physiological, Transcriptomic and Metabolomic Analyses of the Response of Rice to Aniline Toxicity.". https://doi.org/10.3390/ijms26020582
Vai allo studio completo ↗
📚 Riferimenti scientifici (Chicago Author-Date) 19 refs · 2 baz

MOLEKUŁA Bibliografia per-CAS (live da 13+ banche dati)

Fonti: db:Europe PMC (8) · db:openalex (12)

  1. db:Europe PMC et al.. (2026). "Regulating the Acidity and Pore Structure of Hβ Zeolite with Citric Acid Concentration for Optimized Aniline Condensation Catalysis.". https://doi.org/10.3390/ma19101993 →
  2. db:Europe PMC et al.. (2026). "Synthesis, biological evaluation, molecular docking, molecular dynamics simulation, and ADME studies of novel carbazole-aniline hybrids as cytotoxic agents.". https://doi.org/10.1186/s13065-026-01744-x →
  3. db:Europe PMC et al.. (2026). "Construction of a Synthetic Aniline-Degrading Consortium Consisting of Pseudomonas sp. RF and Acidovorax sp. PH Guided by Soil Niche Information from Contaminated Sites.". https://doi.org/10.3390/microorganisms14030678 →
  4. db:Europe PMC et al.. (2026). "Aniline Electropolymerization on Indium-Tin Oxide Nanofilms with Different Surface Resistivity: A Comprehensive Study.". https://doi.org/10.3390/nano16030165 →
  5. db:Europe PMC (2026). "Elimination of Aniline from Aquatic Solution through Activated Carbon Prepared from Phoenix Dactylifera Kinetic and Thermodynamic Studies.". https://doi.org/10.1021/acsomega.5c06688 →
  6. db:Europe PMC et al.. (2025). "Optimization of photochemical decomposition of aniline in aqueous solutions and assessment of effluent toxicity using Pseudomonas aeruginosa ATCC 27853.". https://doi.org/10.1038/s41598-025-29156-2 →
  7. db:Europe PMC et al.. (2025). "Traditional and photocatalytic conversion of aniline into azocompounds - a comprehensive experimental and theoretical review.". https://doi.org/10.1039/d5ra03828f →
  8. db:openalex Hongyan Li, Lianxin Liu, Jianguo Cui et al.. (2020). "High-efficiency adsorption and regeneration of methylene blue and aniline onto activated carbon from waste edible fungus residue and its possible mechanism". RSC Advances. https://doi.org/10.1039/d0ra01245a →
  9. db:openalex Tianwei He, Chunmei Zhang, Lei Zhang et al.. (2019). "Single Pt atom decorated graphitic carbon nitride as an efficient photocatalyst for the hydrogenation of nitrobenzene into aniline". Nano Research. https://doi.org/10.1007/s12274-019-2439-z →
  10. db:openalex Tarn C. Johnson, Bryony L. Elbert, Alistair J. M. Farley et al.. (2017). "Direct sulfonylation of anilines mediated by visible light". Chemical Science. https://doi.org/10.1039/c7sc03891g →
  11. db:openalex Wenting Wu, Liming Zhang, Shu‐Li You. (2016). "Catalytic asymmetric dearomatization (CADA) reactions of phenol and aniline derivatives". Chemical Society Reviews. https://doi.org/10.1039/c5cs00356c →
  12. db:openalex Hamideh Ahankar, Ali Ramazani, Katarzyna Ślepokura et al.. (2016). "Synthesis of pyrrolidinone derivatives from aniline, an aldehyde and diethyl acetylenedicarboxylate in an ethanolic citric acid solution under ultrasound irradiation". Green Chemistry. https://doi.org/10.1039/c6gc00157b →
  13. db:openalex Tomohiro Sugahara, Kei Murakami, Hideki Yorimitsu et al.. (2014). "Palladium‐Catalyzed Amination of Aryl Sulfides with Anilines". Angewandte Chemie International Edition. https://doi.org/10.1002/anie.201404355 →
  14. db:openalex Irina Sapurina, M. A. Shishov. (2012). "Oxidative Polymerization of Aniline: Molecular Synthesis of Polyaniline and the Formation of Supramolecular Structures". InTech eBooks. https://doi.org/10.5772/48758 →
  15. db:openalex Jannis Wenk, Silvio Canonica. (2012). "Phenolic Antioxidants Inhibit the Triplet-Induced Transformation of Anilines and Sulfonamide Antibiotics in Aqueous Solution". Environmental Science & Technology. https://doi.org/10.1021/es300485u →
  16. db:openalex Luana da Silva Magalhães Forezi. (2011). "Aniline (CAS No. 62-53-3)". Revista Virtual de Química. https://doi.org/10.5935/1984-6835.20110053 →
  17. db:openalex Xiangchun Meng, Haiyang Cheng, Yoshinari Akiyama et al.. (2009). "Selective hydrogenation of nitrobenzene to aniline in dense phase carbon dioxide over Ni/γ-Al2O3: Significance of molecular interactions". Journal of Catalysis. https://doi.org/10.1016/j.jcat.2009.03.008 →
  18. db:openalex D. V. Parke. (1960). "Studies in detoxication. 84. The metabolism of [14C]aniline in the rabbit and other animals". Biochemical Journal. https://doi.org/10.1042/bj0770493 →
  19. db:openalex R. A. M. Case, M. E. Hosker, David B. McDonald et al.. (1954). "Tumours Of The Urinary Bladder in Workmen Engaged in the Manufacture and Use Of Certain Dyestuff Intermediates In The British Chemical Industry. Part I. The Role Of Aniline, Benzidine, Alpha-Naphthylamine, And Beta-Naphthylamine". Occupational and Environmental Medicine. https://doi.org/10.1136/oem.11.2.75 →
📊 Proprietà fisico-chimiche

Riferimento rapido

Formula: C6H7N
MW: 93.13 g/mol
CAS: 62-53-3
Aspetto: Liquido oleoso; incolore quando appena distillato, si scurisce all'esposizione all'aria e alla luce
Odore: Tono edonico; pungente

Proprietà dettagliate

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

Proprietà Valore Unità Conditions Source
Indice di rifrazione (nD) 1.5863[1][2] 20 °C, D-line CRC Handbook 105th ed. (Haynes 2024)
🔬 Proprietà avanzate

Identificatori chimici

SMILES: C1=CC=C(C=C1)N

Fonti dei dati: CRC Handbook 105th ed. (Haynes 2024) (ISBN 9781032655628)

Ultimo aggiornamento: 2026-06-30

📚 Riferimenti scientifici (Chicago Author-Date) (2 sources)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Indice di rifrazione (nD)
  2. Rumble, J.R., ed. CRC Handbook of Chemistry and Physics. 105th ed. Boca Raton: CRC Press, 2024. ↗ dotyczy: Indice di rifrazione (nD)
Stato normativo della sostanza
Questa sostanza è soggetta a requisiti normativi: gestione dei rifiuti pericolosi (BDO); trasporto di merci pericolose (ADR/RID/IMDG). Dettagli nella sezione "Stato normativo (REACH/ECHA/CLP)" e nella scheda SDS. Informazione normativa — non limita l'acquisto nel negozio.
🧮 Calcolatore stechiometricoMolGod_STOICH_1
🔍 Identificatori esterniMolGod_EXTID_1
13 su 16 sistemi ID81%
DatabaseIdentificatoreAzioni
CAS Registry Number62-53-3Apri →
PubChem CID6115[1]Apri →
InChIKeyPAYRUJLWNCNPSJ-UHFFFAOYSA-N[1]Apri →
InChIInChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2[1]
SMILESC1=CC=C(C=C1)N[1]
EC Number200-539-3[2]Apri →
DrugBankDB06728Apri →
KEGG CompoundC00292Apri →
HMDBHMDB0003012Apri →
ChemSpider5889[3]Apri →
MeSH UID (NLM)C023650Apri →
UNII (FDA)SIR7XX2F1KApri →
WikiData QIDQ186414Apri →

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

📚 Riferimenti scientifici (Chicago Author-Date) (3 sources)
  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
📡 Spettroscopia — CAS 62-53-3MolGod_SPECHUB_MAIN
📊 Spettri (NMR, IR, MS, UV-Vis) (1)

Tipi di spettri disponibili: IR

Spettro IR (KBr, 4000-400 cm⁻¹)

440 punti dati · Fonte: NIST WebBook · NIST ↗ · 📥 JCAMP-DX
🎓 Guida all'interpretazione degli spettri (per studenti)
Come leggere uno spettro IR
  • 3200-3600 cm⁻¹ — stiramento O-H (picco allargato = legame a idrogeno)
  • 2850-3000 cm⁻¹ — stiramento C-H (sp³)
  • 1650-1750 cm⁻¹ — stiramento C=O (chetoni, aldeidi, esteri)
  • 1400-1600 cm⁻¹ — vibrazioni dell'anello aromatico
  • 1000-1300 cm⁻¹ — stiramento C-O (eteri, alcoli)
  • Nessun assorbimento = gruppo funzionale assente → confrontare con un riferimento

Fonti: LibreTexts ↗, Silverstein (Spectrometric ID) ↗

📚 Riferimenti scientifici (Chicago Author-Date) (7 sources)
  1. National Institute of Standards and Technology. 2024. "NIST Chemistry WebBook, SRD 69." Gaithersburg, MD: NIST. Accessed 2025-01-01. ↗
  2. Spectral Database for Organic Structure Determination (SDBS). 2024. National Institute of Advanced Industrial Science and Technology (AIST), Japan. Accessed 2025-01-01. ↗
  3. Ulrich, Eldon L., Hideo Akutsu, John F. Doreleijers, Yoko Harano, Yannis E. Ioannidis, Jundong Lin, Miron Livny, et al. 2008. "BioMagResBank." Nucleic Acids Research 36 (D1): D402–D408. [DOI ↗]
  4. Horai, Hisayuki, Masanori Arita, Shigehiko Kanaya, Yoshito Nihei, Tasuku Ikeda, Kazuhiro Suwa, Yuya Ojima, et al. 2010. "MassBank: A Public Repository for Sharing Mass Spectral Data for Life Sciences." Journal of Mass Spectrometry 45 (7): 703–714. [DOI ↗]
  5. Linstrom, P.J., and W.G. Mallard, eds. 2024. NIST Chemistry WebBook, NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. ↗
  6. McDonald, M. Shane, Mike McAvoy, and Ajit Bhalerao. 1988. "JCAMP-DX: A Standard Form for Exchange of Infrared Spectra in Computer Readable Form." Applied Spectroscopy 42 (1): 151–162. [DOI ↗]
  7. PubChem. 2024. "PubChem Compound Database." National Library of Medicine, National Institutes of Health. Accessed 2025-01-01. ↗
📐 Proprietà fisico-chimiche (database) 16 campi MolGod Score: Primario
Proprietà Valore Unità Conditions Source
Punto di fusione -6.3 [1][2][3] °C 1 atm CRC Handbook 105th ed. (Haynes 2024)
Punto di ebollizione 184.1 [1][2][3] °C CRC Handbook 105th ed. (Haynes 2024)
Solubilità in acqua 36 [1][2] g/L 25°C CRC Handbook 105th ed. (Haynes 2024)
Densità (ρ) 1.0217 [1][2][3] g/cm³ 20°C CRC Handbook 105th ed. (Haynes 2024)
Indice di rifrazione (n_D) 1.5863 [1][3] — 20°C, sodium D CRC Handbook 105th ed. (Haynes 2024)
Viscosità (η) 3.77 [1] cP 25°C CRC Handbook 105th ed. (Haynes 2024)
Tensione di vapore 0.49 [1] mmHg 25°C CRC Handbook 105th ed. (Haynes 2024)
Punto di infiammabilità 70 [1][3] °C closed cup CRC Handbook 105th ed. (Haynes 2024)
Temperatura di autoaccensione 615 [1][3] °C in air CRC Handbook 105th ed. (Haynes 2024)
UV λmax 280 [1] nm methanol CRC Handbook 105th ed. (Haynes 2024)
UV εmax 1430 [1] M⁻¹·cm⁻¹ at λmax CRC Handbook 105th ed. (Haynes 2024)
pKa₁ 4.6 [1] — CRC Handbook 105th ed. (Haynes 2024)
logP (ottanolo/acqua) 0.9 [1][3][4] — CRC Handbook 105th ed. (Haynes 2024)
Costante dielettrica (ε) 6.89 [1] — CRC Handbook 105th ed. (Haynes 2024)
Tensione superficiale 42.7 [1] mN/m CRC Handbook 105th ed. (Haynes 2024)
Calore specifico (cp) 2.06 [1] J/(g·K) CRC Handbook 105th ed. (Haynes 2024)
📚 Riferimenti scientifici (Chicago Author-Date) (4 sources)
  1. Rumble, J.R., ed. CRC Handbook of Chemistry and Physics. 105th ed. Boca Raton: CRC Press, 2024. ↗ dotyczy: Punto di fusione · Punto di ebollizione · Solubilità in acqua · Densità (ρ) · Indice di rifrazione (n_D) · Viscosità (η) · Tensione di vapore · Punto di infiammabilità · Temperatura di autoaccensione · UV λmax · UV εmax · pKa₁ · logP (ottanolo/acqua) · Costante dielettrica (ε) · Tensione superficiale · Calore specifico (cp)
  2. DECHEMA, PTB, and BAM. CHEMSAFE - Database of Evaluated Safety Characteristics for the Avoidance of Explosions. Frankfurt am Main: DECHEMA e.V.; Braunschweig/Berlin: Physikalisch-Technische Bundesanstalt and Bundesanstalt fur Materialforschung und -prufung. ↗ dotyczy: Punto di fusione · Punto di ebollizione · Solubilità in acqua · Densità (ρ)
  3. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Punto di fusione · Punto di ebollizione · Densità (ρ) · Indice di rifrazione (n_D) · Punto di infiammabilità · Temperatura di autoaccensione · logP (ottanolo/acqua)
  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 (ottanolo/acqua)

I valori fisico-chimici provengono da fonti indipendenti e sottoposte a revisione paritaria elencate sopra.

🔄 Convertitore di unità di concentrazione LIVE MolGod_UNITCONV_1

Inserisci la concentrazione Aniline in qualsiasi unità — il resto verrà calcolato automaticamente.

MW: 93.13 g/mol · IUPAC Gold Book ↗

⚗️ Formule di conversione + citazioni (per formula)
ConversionFormulaAccuratezzaSource
% (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)
📚 Bibliografia (8 fonti autorevoli)
  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
🧪 Procedura guidata di preparazione della soluzione WIZARD MolGod_PREP_1
① Seleziona la concentrazione
② Volume finale
③ Solvente

Calcoli secondo: IUPAC Gold Book ↗, Merck ↗

🛡️ Sicurezza — CAS 62-53-3MolGod_SAFEHUB_MAIN
Avviso sulle limitazioni dei dati. Le informazioni sulla sicurezza contenute in questa pagina hanno carattere informativo e non sostituiscono la scheda di dati di sicurezza (SDS) completa. Prima di utilizzare il prodotto, consultare la scheda di dati di sicurezza aggiornata del produttore e le linee guida GHS/CLP. La classificazione CLP riguarda la sostanza pura bulk, non i preparati commerciali.

Classificazione GHS/CLP — Regolamento (CE) n. 1272/2008 + UN GHS Rev. 9 (2021).

⚠️ Pericolo (Danger)
GHS05 — Corrosivo
GHS05 Corrosivo
GHS06 — Tossico
GHS06 Tossico
GHS07 — Irritante / nocivo
GHS07 Irritante / nocivo
GHS08 — Pericolo per la salute
GHS08 Pericolo per la salute
GHS09 — Pericolo per l'ambiente
GHS09 Pericolo per l'ambiente

🚨 Indicazioni di pericolo (H)

  • H351 — Sospettato di provocare il cancro.
  • H341 — Sospettato di provocare alterazioni genetiche.
  • H331 — Tossico se inalato.
  • H311 — Tossico per contatto con la pelle.
  • H301 — Tossico se ingerito.
  • H372 — Provoca danni agli organi in caso di esposizione prolungata o ripetuta.
  • H318 — Provoca gravi lesioni oculari.
  • H317 — Può provocare una reazione allergica cutanea.
  • H400 — Molto tossico per gli organismi acquatici.

🛡 Consigli di prudenza (P)

  • P201 — Procurarsi istruzioni specifiche prima dell’uso.
  • P202 — Non manipolare prima di avere letto e compreso tutte le avvertenze.
  • P260 — Non respirare la polvere/i fumi/i gas/la nebbia/i vapori/gli aerosol.
  • P264 — Lavare accuratamente … dopo l’uso.
  • P270 — Non mangiare, né bere, né fumare durante l’uso.
  • P271 — Utilizzare soltanto all’aperto o in luogo ben ventilato.
  • P272 — Gli indumenti da lavoro contaminati non devono essere portati fuori dal luogo di lavoro.
  • P273 — Non disperdere nell’ambiente.
  • P280 — Indossare guanti/indumenti protettivi/Proteggere gli occhi/il viso.
  • P301+P310 — IN CASO DI INGESTIONE: Contattare immediatamente un CENTRO ANTIVELENI/un medico/…
  • P302+P352 — IN CASO DI CONTATTO CON LA PELLE: Lavare abbondantemente con acqua/…
  • P304+P340 — IN CASO DI INALAZIONE: Trasportare l’infortunato all’aria aperta e mantenerlo a riposo in posizione che favorisca la respirazione.
  • P305+P351+P338 — IN CASO DI CONTATTO CON GLI OCCHI: Sciacquare accuratamente per parecchi minuti.; Togliere le eventuali lenti a contatto se è agevole farlo. Continuare a sciacquare.
  • P308+P313 — IN CASO di esposizione o di possibile esposizione: Consultare un medico.
  • P310 — Contattare immediatamente un CENTRO ANTIVELENI/un medico/…
  • P311 — Contattare un CENTRO ANTIVELENI/un medico/…
  • P312 — In caso di malessere, contattare un CENTRO ANTIVELENI/un medico/…
  • P314 — In caso di malessere, consultare un medico.
  • P321 — Trattamento specifico (vedere … su questa etichetta).
  • P330 — Sciacquare la bocca.
  • P333+P313 — In caso di irritazione o eruzione della pelle: Consultare un medico.
  • P362+P364 — Togliere gli indumenti contaminati.
  • P391 — Raccogliere il materiale fuoriuscito.
  • P403+P233 — Conservare in luogo ben ventilato.: Tenere il recipiente ben chiuso.
  • P405 — Conservare sotto chiave.
  • P501 — Smaltire il prodotto/recipiente in …

✓ Classificazione armonizzata ai sensi dell'allegato VI del regolamento CLP (CE) 1272/2008 (classificazione ufficiale, vincolante). Numero indice: 612-008-00-7.

Riferimento (Chicago): European Chemicals Agency. "aniline, Index No. 612-008-00-7." 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.

⚠ IARC — Gruppo 2A: probabilmente cancerogeno per l'uomo. (Valutazione indipendente delle evidenze di cancerogenicità da parte di IARC/WHO — integra la classificazione CLP soprastante.)
Riferimento (Chicago): IARC. n.d. IARC Monographs on the Identification of Carcinogenic Hazards to Humans: CAS 62-53-3. Lyon, France: International Agency for Research on Cancer, World Health Organization. https://monographs.iarc.who.int/list-of-classifications/.

Traduzioni: Regolamento CLP (CE) 1272/2008, Allegato III e IV. Dati: PubChem/NLM.

📚 Riferimenti scientifici consolidati — Chicago Author-Date 10 sources

Riferimenti raccolti da tutte le schede del Safety Hub. CAS: 62-53-3 · 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, Normative
  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

Le schede con riferimenti propri (Emergency, PPE, Storage, Waste) contengono ulteriori voci bibliografiche all'interno delle rispettive sezioni.

📈 Statistica analitica (t-test · RSD · Grubbs · Q-Dixon) ICH Q2

Incolla una serie di misure replicate (CSV oppure un numero per riga). Il calcolatore calcolerà la media, la deviazione standard e il 95% CI, e rileverà gli outlier (Grubbs + Dixon Q).

Separatore: virgola, spazio, tab, nuova riga. Min 3 misurazioni.
📐 Formule statistiche
  • x̄ = Σxᵢ / n — media aritmetica
  • s² = Σ(xᵢ - x̄)² / (n-1) — varianza campionaria
  • s = √s² — deviazione standard
  • RSD% = (s / x̄) × 100% — deviazione standard relativa
  • CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
  • G = |xᵢ - x̄| / s — test di Grubbs
  • Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

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

🧪 Calcolatore di ricette per tamponi UNIQUE
Bibliografia: Valori di pKa da Goldberg NIST 81 · CRC Handbook 100th ed. · Stoll & Blanchard 1990 (DOI)

Scegli un tampone dall'elenco di 20 sistemi popolari → inserisci il pH target → otterrai una ricetta esatta con le masse da pesare.

Passo 1: Scegli un sistema tampone

📜 Cronologia delle ricette (ultime 10)
🚚 Classificazione di trasporto (ADR / IATA / IMDG) UN 1547
Numero UN
UN 1547
ANILINA
Source: Karta SDS sek.14 (kanon zmaterializowany)

🛣️ ADR Trasporto stradale

Classe:
6.1 — Materiały trujące
Gruppo di imballaggio:
II
Nome di spedizione:
ANILINA

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

📊 Validazione del metodo HPLC (ICH Q2(R1)) PARTIAL

3 of 3 critical metrics need experimental data

Parametro Valore Unità Criterio ICH Q2 Status
Linearità (R²) nessun dato unitless R² ≥ 0.999 (≥0.99 per la bioanalitica) —
LOD (S/N = 3:1) nessun dato ng/mL S/N ≥ 3:1 (concentrazione rilevabile più bassa) —
LOQ (S/N = 10:1) nessun dato ng/mL S/N ≥ 10:1 (LOQ ≥ 3×LOD tipicamente) —
Precisione (RSD intraday, n=6) nessun dato % RSD RSD ≤ 2% (intraday) / ≤ 3% (interday) per l'API —
Accuratezza (recupero, 3 livelli) nessun dato % (target 100±2%) Recovery 98-102% (target 100%) —
Intervallo di linearità nessun dato es. 0.1-100 ng/mL Min. 80-120% della concentrazione nominale —
Selettività/Specificità nessun dato qualitative Nessuna interferenza — picco dell'analita completamente risolto (Rs ≥ 2.0) —
Robustezza (robustness) nessun dato RSD < 2% con variazione del ±5% RSD < 2% con piccole variazioni dei parametri —
Legend: ✓ PASS ⚠ CAUTION ✗ FAIL — NO_DATA
📚 Riferimenti scientifici (Chicago Author-Date) — fare clic per espandere

Standard di convalida dei metodi analitici — 4 fonti indipendenti (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.

· ⚠ Avvisi normativi SVHC/REACH ↑

🔧 Risoluzione dei problemi HPLC — albero decisionale 6 problemi comuni

Diagnostica dei 6 problemi HPLC più comuni con albero decisionale (5 passaggi per problema). Fonte: Snyder/Kirkland/Dolan 3rd ed. Chapter 17 + LCGC LC Troubleshooting columns 1989-2024.

Picchi allargati (broad peaks) medium

Sintomo: Tutti i picchi nel cromatogramma sono più larghi del previsto (FWHM > 2× della norma)

🔍 Albero diagnostico:
  1. 1. Verifica se tutti i picchi sono allargati o solo alcuni
    → SÌ: Tutti → problema strumentale (colonna o sistema)
    → NO: Solo alcuni → problema chimico (interazione con la colonna per analiti specifici)
  2. 2. Sostituisci con una colonna di prova — il problema scompare?
    → SÌ: COLONNA usurata — packing danneggiato, void nei primi mm. Sostituiscila.
    → NO: Problema nel sistema LC
  3. 3. Controllare il volume morto (dead volume) — loop di iniezione, connessioni, rivelatore
    → SÌ: Loop > 100 µL per una colonna da 4.6 mm o connessioni allentate → sostituire le ferrule, accorciare i tubi
    → NO: Continua diagnostica
  4. 4. Test di temperatura: aumentare la colonna da 25°C a 40°C
    → SÌ: Picchi più stretti → cinetica di trasferimento di massa troppo lenta (aumentare T)
    → NO: Continue
  5. 5. Controllare il flow rate rispetto al valore ottimale di van Deemter per questa colonna
    → SÌ: Ottimale per 4.6mm/5µm = 1.0 mL/min, per 2.1mm/3µm = 0.4 mL/min
    → NO: Continue
⚠️ Cause comuni:
  • Colonna usurata (>2000 iniezioni senza guard)
  • Volume morto del sistema > 100 µL (loop errato, tubi lunghi, ferrule allentate)
  • Temperatura troppo bassa (cinetica di trasferimento di massa)
  • Flow rate al di fuori dell'ottimale di van Deemter
  • Solvente del campione più forte della fase A
✓ Soluzioni:
  • ✓ Sostituire la colonna (quando >2000 iniezioni)
  • ✓ Controllare tutte le connessioni — tubi il più corti possibile
  • ✓ Aumentare la T della colonna a 40°C (se la sostanza è stabile)
  • ✓ Ridurre il flow all'ottimale di van Deemter
  • ✓ Sciogliere il campione nella fase A (non in organico puro)
Coda dei picchi (tailing, T > 1.5) high

Sintomo: I picchi presentano una "coda" prolungata sul lato di eluizione tardiva (asimmetria T = b/a > 1.5 secondo USP)

🔍 Albero diagnostico:
  1. 1. La sostanza contiene gruppi basici (ammino, piridina)?
    → SÌ: Sì → interazioni silanoliche! Aggiungere 0.1% TFA o 5-10 mM TEA alla fase A.
    → NO: Continue
  2. 2. Controllare il pH della fase mobile rispetto al pKa della sostanza
    → SÌ: pH = pKa ± 1 → ionizzazione parziale, peak split. Portare il pH a ≥ 2 unità di distanza dal pKa.
    → NO: Continue
  3. 3. Controllare l'età della colonna (>1500 iniezioni?)
    → SÌ: Sì → silanoli esposti (column bleed). Sostituire con una colonna con endcapping più elevato (XTerra, Symmetry).
    → NO: Continue
  4. 4. Il campione contiene metalli (Fe, Cu dalle fiale di vetro)?
    → SÌ: Sì → utilizzare fiale incolori di tipo II o PFA. EDTA 0.1mM nel campione.
    → NO: Continue
⚠️ Cause comuni:
  • Interazioni silanoliche (analita basico + silanoli liberi del gel di silice)
  • pH al limite del pKa dell'analita (peak split)
  • Colonna vecchia (column bleed, elevata attività silanolica)
  • Metalli nel campione (chelazione → tailing)
  • Sovraccarico della colonna (>50 µg su una colonna da 4.6mm)
✓ Soluzioni:
  • ✓ Aggiungere 0.1% TFA (UV) o 0.1% acido formico (LC-MS) alla fase A
  • ✓ Scegliere una colonna con endcapping ad alta purezza: Waters XBridge BEH, Phenomenex Kinetex
  • ✓ Lavorare a pH ≥ 2 unità di distanza dal pKa
  • ✓ EDTA 0.1mM nel campione (chelazione Fe/Cu)
  • ✓ Ridurre il volume di iniezione a ≤ 20 µL per una colonna da 4.6mm
Deriva della linea di base (baseline drift) medium

Sintomo: La linea di base aumenta o diminuisce sistematicamente per >5 minuti

🔍 Albero diagnostico:
  1. 1. Si sta utilizzando un gradiente (B% in aumento)?
    → SÌ: Sì → assorbimento diverso delle fasi A e B a dλ. Cambio di solvente nell'UV-cutoff. Controllare l'assorbanza UV del % di organico.
    → NO: Continua (isocratico)
  2. 2. Controllare la temperatura della colonna — è stabile a ±0.5°C?
    → SÌ: Sì (stabile) → continua
    → NO: Instabile → attivare il termostato della colonna (>25°C controllato)
  3. 3. Test: spegnere l'autosampler, far funzionare solo pompa+colonna+rivelatore
    → SÌ: La deriva scompare → contaminazione dell'autosampler (pulire l'ago, il septum)
    → NO: Continue
  4. 4. Controllare l'età della lampada (D2 per UV)
    → SÌ: Sì (>1500 ore) → sostituire la lampada
    → NO: Continue
⚠️ Cause comuni:
  • Eluizione a gradiente con UV-cutoff diverso delle fasi
  • T della colonna instabile
  • Contaminazione dell'ago/septum dell'autosampler
  • Lampada UV vecchia (>1500h)
  • Cella di flusso del rivelatore sporca
  • Colonna non equilibrata (<10 volumi di colonna)
✓ Soluzioni:
  • ✓ Pre-equilibrare la colonna per 10-15 volumi di colonna al 100% A
  • ✓ Termostato colonna attivo, T 30-40°C stabile
  • ✓ Pulire la flow cell del rivelatore con soluzione ACN:H2O 50:50
  • ✓ Sostituire la lampada D2 se >1500h
  • ✓ Usare la baseline subtraction (funzione nativa Chromeleon, Empower)
Nessun picco / picco perso (no peak) critical

Sintomo: Il picco atteso dell'analita non compare nel cromatogramma

🔍 Albero diagnostico:
  1. 1. L'iniezione è stata effettivamente eseguita?
    → SÌ: Controllare il log dell'autocampionatore, la pressione della pompa (dovrebbe calare durante l'iniezione)
    → NO: Problema dell'autocampionatore → controllare il loop, l'ago, il campione nella fiala
  2. 2. Il campione è nella fiala (volume corretto, non evaporato)?
    → SÌ: Continue
    → NO: Nessun campione — ri-pipettare
  3. 3. Stabilità del campione — preparato >24h fa?
    → SÌ: Sì → degradazione. Ri-preparare un campione fresco.
    → NO: Continue
  4. 4. Controllare la lunghezza d'onda di rilevazione rispetto al λmax della sostanza
    → SÌ: Rilevazione a λ NON corrisponde al λmax → nessun segnale. Scansione DAD 200-400nm.
    → NO: Continue
  5. 5. Test: iniettare uno standard puro (di concentrazione nota, fresco)
    → SÌ: Lo standard dà un picco → problema con il campione (matrice, derivatizzazione)
    → NO: Nessun picco anche con lo standard → problema di sistema (colonna, fase, gradiente)
⚠️ Cause comuni:
  • Campione non prelevato dalla fiala (bug dell'autocampionatore)
  • Campione degradato (>24h pH/temp/luce)
  • Rilevazione alla lunghezza d'onda errata
  • Fase mobile errata (es. TFA dimenticato)
  • Colonna invertita / fase stazionaria errata
  • La sostanza eluisce sul fronte (V0) → non trattenuta, non visibile
✓ Soluzioni:
  • ✓ Ri-preparare un campione fresco secondo il protocollo esatto
  • ✓ Scansione UV-Vis DAD 200-400nm + ricerca del λmax
  • ✓ Controllare la composizione della fase mobile — TFA aggiunto?
  • ✓ Testare la direzione inversa della colonna (con cautela!)
  • ✓ Per ritenzione <1 min — abbassare il % B, MeOH al posto di ACN
  • ✓ Verifica il tempo di ritenzione atteso nel database dei metodi del plugin
Pressione troppo alta (pressure too high) critical

Sintomo: Pressione della pompa > 80% del massimo della colonna o shutdown del sistema con errore high-pressure

🔍 Albero diagnostico:
  1. 1. Controllare che la colonna sia collegata correttamente (direzione della freccia)
    → SÌ: OK
    → NO: Colonna invertita → invertirla (non lavorare mai "al contrario")
  2. 2. Test: rimuovere la colonna dal sistema, far girare pompa+rivelatore da soli
    → SÌ: La pressione scende a <50 bar → problema nella colonna (intasata)
    → NO: La pressione rimane alta → filtro in-line intasato, frit sporco
  3. 3. Controllare il filtro pre-colonna (frit in-line)
    → SÌ: Sporco e brunastro → sostituire
    → NO: Continue
  4. 4. Retro-lavare la colonna con ACN:H2O 50:50 senza la colonna — scompare?
    → SÌ: Particelle bloccate nel primo mm — un flush di 30 min può recuperarla
    → NO: Sostituire la colonna
⚠️ Cause comuni:
  • Filtro in-line (frit) intasato da particelle
  • Salting-out del buffer (precipitazione ad alto %B)
  • Il campione contiene materiale in sospensione (filtrare a 0.22 µm prima dell'iniezione)
  • Colonna intasata (compattazione del letto della colonna)
  • Gradiente con fase buffer + molto organico → precipitazione del sale
✓ Soluzioni:
  • ✓ Filtrare SEMPRE il campione con PVDF 0.22 µm prima dell'iniezione
  • ✓ Sostituire il filtro in-line ogni 100 iniezioni (o quando la pressione aumenta >20%)
  • ✓ NON usare buffer fosfato >20mM + >70% ACN (il sale precipita)
  • ✓ Lavare la colonna per 30 min con ACN:H2O 50:50 in direzione inversa (quando il produttore lo consente)
  • ✓ Pre-colonna 4×3mm per proteggere la colonna principale
Picchi fantasma (ghost peaks) high

Sintomo: Picchi inspiegabili sul cromatogramma assenti nella calibrazione

🔍 Albero diagnostico:
  1. 1. Test: iniezione in bianco (solvente puro del campione)
    → SÌ: Compare un ghost → contaminazione del sistema o degli eluenti
    → NO: Compare solo con il campione → matrice
  2. 2. Il ghost cresce con il gradiente (eluisce ad alta %B)?
    → SÌ: Sì → colonna sovraccarica o composti fortemente trattenuti dalla corsa precedente
    → NO: Indipendente dal gradiente → carryover dell'autocampionatore
  3. 3. Increase carryover wash (between injections)
    → SÌ: Aiuta → il carryover era la causa. Protocollo di lavaggio più forte.
    → NO: Continue
  4. 4. Iniezione di acqua pura — c'è un picco?
    → SÌ: Sì → contaminazione della fonte d'acqua (sostanze organiche dal sistema DI)
    → NO: Continue
⚠️ Cause comuni:
  • Carryover nell'ago/loop dell'autocampionatore
  • Contaminazione dell'eluente (anche di grado HPLC)
  • Componenti fortemente trattenuti da corse precedenti
  • Plastica nelle fiale (ftalati, PEG dai tappi)
  • Acqua DI insufficientemente purificata
✓ Soluzioni:
  • ✓ Rafforzare il protocollo di lavaggio: 100% B → 100% A → 50:50 (3 cicli)
  • ✓ Lavaggio forte: DMSO 100% o MeOH 100% prima della calibrazione
  • ✓ Filtrare gli eluenti con PTFE 0.22 µm in caso di dubbio
  • ✓ Usare vetro ambrato + tappi con rivestimento in Teflon per i campioni
  • ✓ Rampa di gradiente periodica fino a 100% B per 10 min (clean-out)
📚 Riferimenti scientifici (Chicago Author-Date) — fare clic per espandere
  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).
🧪 Solubilità e compatibilità con i solventi MolGod_SOLUB_1
Molecola
Aniline
Formula
C6H7N
logP (XLogP3)
0.90
Massa (g/mol)
93.13
Polarità
Moderata

⚠️ Compatibilità secondo i parametri di Hansen (δD/δP/δH) — valori di letteratura. Dati indicativi, verificare sperimentalmente.

Ra < R₀ = dobra mieszalność · Ra < 1,5×R₀ = graniczna · powyżej = słaba (R₀ — promień sfery Hansena tej molekuły) Dla tej molekuły R₀ = 8.

Solvente Compat. Ra Visuale GC-MS HPLC Applications Riferimenti
Water (H₂O)36 g/L (pomiar)34.8
✗ NieA (aqueous) (RP)
tamponecoltura cellulareanaliticoestrazione (idrofila)
Ethanol (EtOH)− Scarsa12.3
✗ NieA/B modifier (RP/NP)
extractionspettroscopia (UV-Vis)sintesimodificatore HPLC
Methanol (MeOH)− Scarsa16.5
✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent do 205 nm
Acetone~ Media10.0
✗ NieB modifier (NP)
GC headspacecristallizzazionesgrassaggiosintesi
Acetonitrile (ACN)− Scarsa15.8
✗ NieB (RP) (RP)
eluente HPLC (gold standard)LC-MS (wolny cut-off UV 190 nm)analisi dei peptidi
DMSO~ Media11.5
✗ NieN/A (N/A)
NMR (d6-DMSO)biologia cellulare (crioconservazione)somministrazione di farmacisintesi
THF+ Buona5.7
✗ NieB (NP) (NP)
GPC/SEC (analisi dei polimeri)sintesi di Grignardorganometallici
DCM (CH₂Cl₂)+ Buona4.9
✓ TakB (NP) (NP)
extractionNP-HPLCGC-MScristallizzazione (anti-solvente)
Chloroform (CHCl₃)+ Buona5.9
✓ TakN/A (toxic) (N/A)
NMR (CDCl3)estrazione dei lipidi (metodo Folch)NP-TLC
Hexane− Scarsa14.5
✓ TakA (NP) (NP)
NP-HPLCestrazione di oli (lipidi)GC-MSTLC (NP)
Toluene~ Media9.4
✓ TakB (NP) (NP)
NMR (d8-toluene)sintesiessiccazione azeotropica Dean-Stark
📚 Riferimenti scientifici per i solventi (Chicago Author-Date) — clicca per espandere

11 solventi · 54 citazioni complete (NIST/CRC/IARC/Hansen/Reichardt/Smallwood/Wypych/Armarego/Snyder/GESTIS) — sotto.

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
Teoria della solubilità (applicata nella previsione della compatibilità):
  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 — Tripletta HSP (dD, dP, dH) + formula Ra.
  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 — Set tabulare completo di 250+ solventi (ε, μ, donicità, numeri di accettore).
  8. PubChem Compound Database — CAS 62-53-3 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

Bibliografia completa nell'accordion RIFERIMENTI (in fondo alla pagina) — Chicago Manual of Style 17th ed., Author-Date.

🧮 Calcolatori da laboratorio (8) MolGod_LABCALC_1
Dilution (C₁V₁=C₂V₂)
Molarità (M=n/V)
Tampone pH (Henderson-Hasselbalch)
Beer-Lambert (A=εcl)
Massa → Moli
Concentration % → M
ppm → mg/L
Temperature C↔F↔K

Formule verificate: IUPAC Gold Book ↗, DOI ↗

📊 Database di spettri spettroscopici MolGod_SPECDB_3
📋 Generatore di protocolli di laboratorio MolGod_PROTOCOL_1

Protocollo generato sulla base di: GHS SDS, Aldrich Lab Guide ↗

🏷️ Generatore di etichette (QR) MolGod_LABEL_1
Anilina• ANILINE / Benzenamine• CAS: 62-53-3• Formula: C6H7N• Massa: 93.13 g/molPERICOLOINDICAZIONI DI PERICOLO GHS:H351 H341 H331 H311 H301 H372 H318 H317 H400P301+P310 P302+P352 P304+P340 P305+P351+P338 P308+P313 P333+P313 P362+P364 P310DH ScientificScience first. Commerce as consequence.N. lotto: Massa netta: Prod.:
Deskryptory Lipinskiego (struktura)
Caricamento delle predizioni ADMET…
🧪 Assistente di preparazione della soluzione (Smart Prep) MolGod_PREP_2

Inserisci cosa vuoi preparare — genererò una SOP

Esempi qui sotto — clicca per inserire:
Ricette predefinite:
📚 Panoramica della letteratura scientifica — CAS 62-53-3MolGod_LITHUB_MAIN
⭐ Risultati principali (letteratura scientifica) 20 publications
🏆 CAS 62-53-3 — multi-criteria ranking (W12): 30% citazioni · 20% recency · 20% topic · 15% historical · 15% open access.
  1. #1
    Wenting Wu, Liming Zhang, Shu‐Li You (2016) · Chemical Society Reviews
    Perché è importante: 757 citations · rassegna · open access
    SCORE 12.69 Rassegna Citazioni: 757 Open Access DOI ↗
  2. #2
    Hongyan Li, Lianxin Liu, Jianguo Cui et al. (2020) · RSC Advances
    Perché è importante: 154 citations · open access
    SCORE 12.62 Meccanismo Citazioni: 154 Open Access DOI ↗
  3. #3
    Tianwei He, Chunmei Zhang, Lei Zhang et al. (2019) · Nano Research
    Perché è importante: 142 citations · open access
    SCORE 11.42 Meccanismo Citazioni: 142 Open Access DOI ↗
  4. #4
    Hamideh Ahankar, Ali Ramazani, Katarzyna Ślepokura et al. (2016) · Green Chemistry
    Perché è importante: 124 citations · open access
    SCORE 11.14 Meccanismo Citazioni: 124 Open Access DOI ↗
  5. #5
    Irina Sapurina, M. A. Shishov (2012) · InTech eBooks
    Perché è importante: 134 citations · open access
    SCORE 10.84 Meccanismo Citazioni: 134 Open Access DOI ↗
  6. #6
    R. A. M. Case, M. E. Hosker, David B. McDonald et al. (1954) · Occupational and Environmental Medicine
    Perché è importante: 419 citations · articolo storico (1954) · open access
    SCORE 10.12 Storica Citazioni: 419 Open Access DOI ↗
  7. #7
    Tarn C. Johnson, Bryony L. Elbert, Alistair J. M. Farley et al. (2017) · Chemical Science
    Perché è importante: Open access
    SCORE 9.96 Meccanismo Citazioni: 73 Open Access DOI ↗
  8. #8
    Tomohiro Sugahara, Kei Murakami, Hideki Yorimitsu et al. (2014) · Angewandte Chemie International Edition
    Perché è importante: 118 citations · open access
    SCORE 9.68 Meccanismo Citazioni: 118 Open Access DOI ↗
  9. #9
    et al. (2026) · Materials
    Perché è importante: Recente (2026) · open access
    SCORE 9.45 Meccanismo Open Access DOI ↗ PubMed ↗
  10. #10
    D. V. Parke (1960) · Biochemical Journal
    Perché è importante: 106 citations · articolo storico (1960) · open access
    SCORE 9.14 Storica Citazioni: 106 Open Access DOI ↗
  11. #11
    Xiangchun Meng, Haiyang Cheng, Yoshinari Akiyama et al. (2009) · Journal of Catalysis
    Perché è importante: 146 citations · open access
    SCORE 8.75 Meccanismo Citazioni: 146 Open Access DOI ↗
  12. #12
    Jannis Wenk, Silvio Canonica (2012) · Environmental Science & Technology
    Perché è importante: 222 citations
    SCORE 7.64 Meccanismo Citazioni: 222 DOI ↗
  13. #13
    et al. (2026) · Nanomaterials
    Perché è importante: Recente (2026) · open access
    SCORE 7.05 Industria Open Access DOI ↗ PubMed ↗
  14. #14
    et al. (2026) · BMC Chemistry
    Perché è importante: Recente (2026) · open access
    SCORE 7.05 Meccanismo Open Access DOI ↗ PubMed ↗
  15. #15
    et al. (2025) · RSC Advances
    Perché è importante: Recente (2025) · open access
    SCORE 7.05 Meccanismo Open Access DOI ↗ PubMed ↗
  16. #16
    et al. (2025) · Scientific Reports
    Perché è importante: Recente (2025) · open access
    SCORE 6.25 Meccanismo Open Access DOI ↗ PubMed ↗
  17. #17
    et al. (2026) · Microorganisms
    Perché è importante: Recente (2026) · open access
    SCORE 6.25 Meccanismo Open Access DOI ↗ PubMed ↗
  18. #18
    Ali Y. Alzahrani; Dulail Nasir Hassan Algabary (2026) · ACS Omega
    Perché è importante: Recente (2026) · open access
    SCORE 6.25 Meccanismo Open Access DOI ↗ PubMed ↗
  19. #19
    Shi Y; Zhang K (2022) · Molecules (Basel, Switzerland)
    Perché è importante: Must-cite (canone)
    SCORE 4.4 Analitica MUST-CITE DOI ↗
  20. #20
    Luana da Silva Magalhães Forezi (2011) · Revista Virtual de Química
    Perché è importante: Open access
    SCORE 3.45 Meccanismo Citazioni: 1 Open Access DOI ↗
📈 Gradiente HPLC — ottimizzatore (LSS) MODELLO

Gradiente basato su PubChem XLogP3 + LSS (Snyder et al. 2010, cap. 9).

  • Colonna: C18
  • Tampone: phosphate
  • Flusso: 1 mL/min
  • logP: 0.9 (PubChem XLogP3)
  • Ramp: 12% → 95% B, 10 min
  • Tempo totale di analisi: 23 min
t (min) %A %B flow (mL/min) Commento
0 88 12 1 avvio (equilibrio)
2 88 12 1 fine mantenimento iniziale
12 5 95 1 fine rampa LSS
17 5 95 1 lavaggio della colonna
18 88 12 1 ritorno a init
23 88 12 1 riequilibrazione
📚 Riferimenti scientifici (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/62-53-3

🌈 Rivelatore + lunghezza d'onda (UV/Vis) 280 nm
CompostoAniline
λmax280 nm
λmin254 nm
εmax (M⁻¹·cm⁻¹)1 430
Solvente (riferimento)methanol
λ suggerita280 nm
Rivelatore raccomandatoUV
AlternativesPDA/DAD, MS, FLD

Fonte dei dati: Pavia 2014, ch. 5

📚 Riferimenti scientifici (Chicago Author-Date) 29 refs · 2 baz

METODA Bibliografia del metodo

  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 Bibliografia per-CAS (live da 13+ banche dati)

Fonti: db:Europe PMC (8) · db:openalex (12)

  1. db:Europe PMC et al.. (2026). "Regulating the Acidity and Pore Structure of Hβ Zeolite with Citric Acid Concentration for Optimized Aniline Condensation Catalysis.". https://doi.org/10.3390/ma19101993 →
  2. db:Europe PMC et al.. (2026). "Synthesis, biological evaluation, molecular docking, molecular dynamics simulation, and ADME studies of novel carbazole-aniline hybrids as cytotoxic agents.". https://doi.org/10.1186/s13065-026-01744-x →
  3. db:Europe PMC et al.. (2026). "Construction of a Synthetic Aniline-Degrading Consortium Consisting of Pseudomonas sp. RF and Acidovorax sp. PH Guided by Soil Niche Information from Contaminated Sites.". https://doi.org/10.3390/microorganisms14030678 →
  4. db:Europe PMC et al.. (2026). "Aniline Electropolymerization on Indium-Tin Oxide Nanofilms with Different Surface Resistivity: A Comprehensive Study.". https://doi.org/10.3390/nano16030165 →
  5. db:Europe PMC (2026). "Elimination of Aniline from Aquatic Solution through Activated Carbon Prepared from Phoenix Dactylifera Kinetic and Thermodynamic Studies.". https://doi.org/10.1021/acsomega.5c06688 →
  6. db:Europe PMC et al.. (2025). "Optimization of photochemical decomposition of aniline in aqueous solutions and assessment of effluent toxicity using Pseudomonas aeruginosa ATCC 27853.". https://doi.org/10.1038/s41598-025-29156-2 →
  7. db:Europe PMC et al.. (2025). "Traditional and photocatalytic conversion of aniline into azocompounds - a comprehensive experimental and theoretical review.". https://doi.org/10.1039/d5ra03828f →
  8. db:openalex Hongyan Li, Lianxin Liu, Jianguo Cui et al.. (2020). "High-efficiency adsorption and regeneration of methylene blue and aniline onto activated carbon from waste edible fungus residue and its possible mechanism". RSC Advances. https://doi.org/10.1039/d0ra01245a →
  9. db:openalex Tianwei He, Chunmei Zhang, Lei Zhang et al.. (2019). "Single Pt atom decorated graphitic carbon nitride as an efficient photocatalyst for the hydrogenation of nitrobenzene into aniline". Nano Research. https://doi.org/10.1007/s12274-019-2439-z →
  10. db:openalex Tarn C. Johnson, Bryony L. Elbert, Alistair J. M. Farley et al.. (2017). "Direct sulfonylation of anilines mediated by visible light". Chemical Science. https://doi.org/10.1039/c7sc03891g →
  11. db:openalex Wenting Wu, Liming Zhang, Shu‐Li You. (2016). "Catalytic asymmetric dearomatization (CADA) reactions of phenol and aniline derivatives". Chemical Society Reviews. https://doi.org/10.1039/c5cs00356c →
  12. db:openalex Hamideh Ahankar, Ali Ramazani, Katarzyna Ślepokura et al.. (2016). "Synthesis of pyrrolidinone derivatives from aniline, an aldehyde and diethyl acetylenedicarboxylate in an ethanolic citric acid solution under ultrasound irradiation". Green Chemistry. https://doi.org/10.1039/c6gc00157b →
  13. db:openalex Tomohiro Sugahara, Kei Murakami, Hideki Yorimitsu et al.. (2014). "Palladium‐Catalyzed Amination of Aryl Sulfides with Anilines". Angewandte Chemie International Edition. https://doi.org/10.1002/anie.201404355 →
  14. db:openalex Irina Sapurina, M. A. Shishov. (2012). "Oxidative Polymerization of Aniline: Molecular Synthesis of Polyaniline and the Formation of Supramolecular Structures". InTech eBooks. https://doi.org/10.5772/48758 →
  15. db:openalex Jannis Wenk, Silvio Canonica. (2012). "Phenolic Antioxidants Inhibit the Triplet-Induced Transformation of Anilines and Sulfonamide Antibiotics in Aqueous Solution". Environmental Science & Technology. https://doi.org/10.1021/es300485u →
  16. db:openalex Luana da Silva Magalhães Forezi. (2011). "Aniline (CAS No. 62-53-3)". Revista Virtual de Química. https://doi.org/10.5935/1984-6835.20110053 →
  17. db:openalex Xiangchun Meng, Haiyang Cheng, Yoshinari Akiyama et al.. (2009). "Selective hydrogenation of nitrobenzene to aniline in dense phase carbon dioxide over Ni/γ-Al2O3: Significance of molecular interactions". Journal of Catalysis. https://doi.org/10.1016/j.jcat.2009.03.008 →
  18. db:openalex D. V. Parke. (1960). "Studies in detoxication. 84. The metabolism of [14C]aniline in the rabbit and other animals". Biochemical Journal. https://doi.org/10.1042/bj0770493 →
  19. db:openalex R. A. M. Case, M. E. Hosker, David B. McDonald et al.. (1954). "Tumours Of The Urinary Bladder in Workmen Engaged in the Manufacture and Use Of Certain Dyestuff Intermediates In The British Chemical Industry. Part I. The Role Of Aniline, Benzidine, Alpha-Naphthylamine, And Beta-Naphthylamine". Occupational and Environmental Medicine. https://doi.org/10.1136/oem.11.2.75 →

REST: /wp-json/molgod/v1/hplc/detector/62-53-3

📐 Calcolatore della simmetria del picco HPLC (USP Tf / As)

Calcola il fattore di tailing USP (T) e l'asimmetria (As) dalle semilarghezze del picco. Inserisci a (semilarghezza sinistra) e b (semilarghezza destra) misurate al 5% o 10% dell'altezza del picco.

📚 Riferimenti (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 ↗]
📊 Calcolatore di risoluzione e numero di piatti (Rs, N, H)

Calcola la risoluzione Rs, il numero di piatti teorici N e l'HETP (H) per una coppia di picchi HPLC. Inserisci i tempi di ritenzione, le larghezze dei picchi (al 50% o alla base) e la lunghezza della colonna.

📚 Riferimenti (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.
🧪 System Suitability — calcolatore live (USP <621>)

Inserisci i dati di 5-6 iniezioni (areas, tr, tailing, plates) — il calcolatore calcolerà %RSD, le medie e verificherà la conformità con USP <621>. Puoi incollare un CSV (separato da virgole) o modificare i singoli valori.

📚 Riferimenti (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: Zasada · pKa: 4.62

024681012140%50%100%% zjonizowany% niejonowypH
pH% jonowy% niejonowy
0100.0 %0.0 %
299.8 %0.2 %
480.7 %19.3 %
64.0 %96.0 %
80.0 %100.0 %
100.0 %100.0 %
120.0 %100.0 %
140.0 %100.0 %
Źródła dla tej substancji (7)
  • 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 6115 — 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 6115.
  • ChEMBL CHEMBL538 — 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 CHEMBL538.
  • IUPAC
    Perrin, Douglas D. 1965. Dissociation Constants of Organic Bases in Aqueous Solution. IUPAC. London: Butterworths.
  • 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.
📈 Predittore dello spettro UV-VIS (200-400 nm) λmax 280 nm MolGod_UVVIS_1
0%25%50%75%100%200250300350400280 nmA = ε·c·lA / Aₘₐₓ (%)
CompostoAniline
λmax280 nm
λmin254 nm
εmax (M⁻¹·cm⁻¹)1 430
Solvente (query)water
Solvente (riferimento)methanol
Concentration (M)1e-4
Lunghezza del cammino ottico (cm)1
FWHM della curva52 nm

Modello: curva gaussiana centrata su λmax con scalatura secondo Beer-Lambert A = ε · c · l. Trasmittanza T = 10^(-A) · 100%.

📚 Riferimenti scientifici (Chicago Author-Date)
  1. et al.. (2026). "Regulating the Acidity and Pore Structure of Hβ Zeolite with Citric Acid Concentration for Optimized Aniline Condensation Catalysis.". https://doi.org/10.3390/ma19101993 [DOI]
  2. et al.. (2026). "Synthesis, biological evaluation, molecular docking, molecular dynamics simulation, and ADME studies of novel carbazole-aniline hybrids as cytotoxic agents.". https://doi.org/10.1186/s13065-026-01744-x [DOI]
  3. et al.. (2026). "Construction of a Synthetic Aniline-Degrading Consortium Consisting of Pseudomonas sp. RF and Acidovorax sp. PH Guided by Soil Niche Information from Contaminated Sites.". https://doi.org/10.3390/microorganisms14030678 [DOI]
  4. et al.. (2026). "Aniline Electropolymerization on Indium-Tin Oxide Nanofilms with Different Surface Resistivity: A Comprehensive Study.". https://doi.org/10.3390/nano16030165 [DOI]
  5. (2026). "Elimination of Aniline from Aquatic Solution through Activated Carbon Prepared from Phoenix Dactylifera Kinetic and Thermodynamic Studies.". https://doi.org/10.1021/acsomega.5c06688 [DOI]
  6. et al.. (2025). "Optimization of photochemical decomposition of aniline in aqueous solutions and assessment of effluent toxicity using Pseudomonas aeruginosa ATCC 27853.". https://doi.org/10.1038/s41598-025-29156-2 [DOI]
  7. et al.. (2025). "Traditional and photocatalytic conversion of aniline into azocompounds - a comprehensive experimental and theoretical review.". https://doi.org/10.1039/d5ra03828f [DOI]
  8. Hongyan Li, Lianxin Liu, Jianguo Cui et al.. (2020). "High-efficiency adsorption and regeneration of methylene blue and aniline onto activated carbon from waste edible fungus residue and its possible mechanism". RSC Advances. https://doi.org/10.1039/d0ra01245a [DOI]
  9. Tianwei He, Chunmei Zhang, Lei Zhang et al.. (2019). "Single Pt atom decorated graphitic carbon nitride as an efficient photocatalyst for the hydrogenation of nitrobenzene into aniline". Nano Research. https://doi.org/10.1007/s12274-019-2439-z [DOI]
  10. Tarn C. Johnson, Bryony L. Elbert, Alistair J. M. Farley et al.. (2017). "Direct sulfonylation of anilines mediated by visible light". Chemical Science. https://doi.org/10.1039/c7sc03891g [DOI]
  11. Wenting Wu, Liming Zhang, Shu‐Li You. (2016). "Catalytic asymmetric dearomatization (CADA) reactions of phenol and aniline derivatives". Chemical Society Reviews. https://doi.org/10.1039/c5cs00356c [DOI]
  12. Hamideh Ahankar, Ali Ramazani, Katarzyna Ślepokura et al.. (2016). "Synthesis of pyrrolidinone derivatives from aniline, an aldehyde and diethyl acetylenedicarboxylate in an ethanolic citric acid solution under ultrasound irradiation". Green Chemistry. https://doi.org/10.1039/c6gc00157b [DOI]
  13. Tomohiro Sugahara, Kei Murakami, Hideki Yorimitsu et al.. (2014). "Palladium‐Catalyzed Amination of Aryl Sulfides with Anilines". Angewandte Chemie International Edition. https://doi.org/10.1002/anie.201404355 [DOI]
  14. Irina Sapurina, M. A. Shishov. (2012). "Oxidative Polymerization of Aniline: Molecular Synthesis of Polyaniline and the Formation of Supramolecular Structures". InTech eBooks. https://doi.org/10.5772/48758 [DOI]
  15. Jannis Wenk, Silvio Canonica. (2012). "Phenolic Antioxidants Inhibit the Triplet-Induced Transformation of Anilines and Sulfonamide Antibiotics in Aqueous Solution". Environmental Science & Technology. https://doi.org/10.1021/es300485u [DOI]
  16. Luana da Silva Magalhães Forezi. (2011). "Aniline (CAS No. 62-53-3)". Revista Virtual de Química. https://doi.org/10.5935/1984-6835.20110053 [DOI]
  17. Xiangchun Meng, Haiyang Cheng, Yoshinari Akiyama et al.. (2009). "Selective hydrogenation of nitrobenzene to aniline in dense phase carbon dioxide over Ni/γ-Al2O3: Significance of molecular interactions". Journal of Catalysis. https://doi.org/10.1016/j.jcat.2009.03.008 [DOI]
  18. D. V. Parke. (1960). "Studies in detoxication. 84. The metabolism of [14C]aniline in the rabbit and other animals". Biochemical Journal. https://doi.org/10.1042/bj0770493 [DOI]
  19. R. A. M. Case, M. E. Hosker, David B. McDonald et al.. (1954). "Tumours Of The Urinary Bladder in Workmen Engaged in the Manufacture and Use Of Certain Dyestuff Intermediates In The British Chemical Industry. Part I. The Role Of Aniline, Benzidine, Alpha-Naphthylamine, And Beta-Naphthylamine". Occupational and Environmental Medicine. https://doi.org/10.1136/oem.11.2.75 [DOI]
  20. 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]
  21. 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]
  22. 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.
  23. 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.
  24. Field, Leslie D., Sev Sternhell, and John R. Kalman. 2013. "Organic Structures from Spectra." 5th ed. Chichester: Wiley. ISBN 978-1-119-96582-6.
  25. Reusch, William. 2013. "Virtual Textbook of Organic Chemistry: Spectroscopy." East Lansing, MI: Michigan State University.
  26. 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.
  27. Kalsi, P. S. 2010. "Spectroscopy of Organic Compounds." 6th ed. New Delhi: New Age International. ISBN 978-81-224-2032-9.
  28. Williams, Dudley H., and Ian Fleming. 2008. "Spectroscopic Methods in Organic Chemistry." 6th ed. London: McGraw-Hill. ISBN 978-0-07-711559-0.
  29. Sadek, Paul C. 2002. The HPLC Solvent Guide. 2nd ed. Hoboken: Wiley. ISBN 978-0-471-41242-2.
  30. Banwell, Colin N., and Elaine M. McCash. 1994. "Fundamentals of Molecular Spectroscopy." 4th ed. London: McGraw-Hill. ISBN 978-0-07-707976-1.
  31. Perkampus, Heinz-Helmut. 1992. UV-VIS Spectroscopy and Its Applications. Berlin: Springer. https://doi.org/10.1007/978-3-642-77479-9.
  32. Fieser, Louis F. 1949. "Extension of Woodward's Rules for Prediction of Conjugated Diene Absorption." Journal of the American Chemical Society 71 (5): 1854-1857. [DOI]
  33. Woodward, Robert B. 1942. "Structure and the Absorption Spectra of Alpha,Beta-Unsaturated Ketones." Journal of the American Chemical Society 64 (1): 72-75. [DOI]
  34. Beer, August. 1852. "Bestimmung der Absorption des rothen Lichts in farbigen Flüssigkeiten." Annalen der Physik und Chemie 86: 78-88. https://doi.org/10.1002/andp.18521620505.
  35. Lambert, Johann Heinrich. 1760. Photometria. Augsburg: Sumptibus Vidae.

📖 Wartość λmax = 280 nm pochodzi z bazy/literatury. Brak niezależnego potwierdzenia krzyżowego (NIST / CrossRef / PubChem) — weryfikacja krzyżowa niedostępna.

REST: /wp-json/molgod/v1/spectra/uv-vis/62-53-3?solvent=water&path_length_cm=1

☣️ Tossicità (LD50 / LC50) GHS Cat 3 — ModerataMolGod_LD50_1
LD50
250 mg/kg[1][2]
Gatunek / droga
Rat / doustnie
Klasyfikacja
Moderately toxic[3][4]
Skala GHS (Acute Toxicity, oral, mg/kg bw):
Cat 1 (≤5)
Cat 2 (5–50)
Cat 3 (50–300)
Cat 4 (300–2000)
Cat 5 (2000–5000)

Fonte: RTECS BW6650000; Klaassen 2018; ATSDR Aniline 2024 (2024). CAS 62-53-3.

I dati LD50/LC50 hanno valore puramente indicativo; non sostituiscono la scheda di dati di sicurezza (SDS) né la valutazione di un esperto tossicologo. Classificazione GHS per la via orale (mg/kg bw) secondo UN GHS, 10ª rev. 2023, Annex 1 §3.1.1.

Bibliography (Chicago)
  1. NIOSH. Registry of Toxic Effects of Chemical Substances (RTECS). Cincinnati: NIOSH.
  2. Agency for Toxic Substances and Disease Registry (ATSDR). Medical Management Guidelines / Toxicological Profile. Atlanta, GA: U.S. Department of Health and Human Services.
  3. United Nations. 2023. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS)." 10th rev. ed. New York: UN.
  4. Hodge, Harold C., and James H. Sterner. 1949. "Tabulation of toxicity classes." American Industrial Hygiene Association Quarterly 10 (4): 93-96.
Dalsze źródła (metodyka, nie cytowane bezpośrednio):
  • U.S. EPA. 2024. "ChemView." https://chemview.epa.gov/.
  • Lipnick, Robert L., et al. 1995. "Comparison of the up-and-down, conventional LD50, and fixed-dose acute toxicity procedures." Food and Chemical Toxicology 33 (3): 223-231.
  • ATSDR. 2024. "Toxicological Profiles." Agency for Toxic Substances and Disease Registry. https://www.atsdr.cdc.gov/.
  • Hayes, Wallace, and Claire L. Kruger, eds. 2014. "Hayes' Principles and Methods of Toxicology." 6th ed. CRC Press.
  • Lewis, Richard J. 2012. "Sax's Dangerous Properties of Industrial Materials." 12th ed. Wiley.
  • IARC. 2024. "Monographs on the Evaluation of Carcinogenic Risks to Humans." International Agency for Research on Cancer (per kryteria klasyfikacji rakotwórczości IARC Group 1/2A/2B).
  • Pohanish, Richard P. 2017. "Sittig's Handbook of Toxic and Hazardous Chemicals and Carcinogens." 7th ed. Elsevier.
  • Bingham, Eula, Barbara Cohrssen, and Charles H. Powell, eds. 2012. "Patty's Toxicology." 6th ed. Wiley.
  • WHO. 2023. "Recommended Classification of Pesticides by Hazard." World Health Organization (zgodne z UN GHS Annex 1 §3.1.1).
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📚 RIFERIMENTI (Bibliografia complessiva, Chicago Author-Date) 129 elementi

Tutte le fonti scientifiche citate negli accordion sopra per il CAS 62-53-3.Formato: Chicago Manual of Style 17ª ed., sistema Author-Date.

🗄️ Banche dati scientifiche

  1. NIST. n.d. NIST Chemistry WebBook: CAS 62-53-3. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=62-53-3.
  2. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 62-53-3. 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 62-53-3. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=62-53-3.
  5. U.S. EPA. n.d. CompTox Chemicals Dashboard: CAS 62-53-3. Research Triangle Park, NC: U.S. Environmental Protection Agency. https://comptox.epa.gov/dashboard/chemical/details/DTXSID8020090.

📐 Standard / Linee guida

  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.
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📖 Libri

  1. Rumble, John R., ed. 2024. CRC Handbook of Chemistry and Physics: 105th Edition. Boca Raton, FL: CRC Press. https://hbcp.chemnetbase.com/.
  2. 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.
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  6. Urben, Peter G. 2017. Bretherick's Handbook of Reactive Chemical Hazards, 8th Edition. Academic Press / Elsevier, Oxford. https://www.sciencedirect.com/book/9780081010594.

📘 Monographs

  1. IARC. n.d. IARC Monographs on the Identification of Carcinogenic Hazards to Humans: CAS 62-53-3. Lyon, France: International Agency for Research on Cancer, World Health Organization. https://monographs.iarc.who.int/list-of-classifications/.

📄 Articoli scientifici (peer-reviewed)

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