3-amino-4-(hydroxymethyl)benzene-1-sulfonic acid

• ChemBase ID: 300533
• Molecular Formular: C7H9NO4S
• Molecular Mass: 203.21566
• Monoisotopic Mass: 203.02522877
• SMILES: c1cc(c(cc1S(=O)(=O)O)N)CO
• Canonical SMILES: OCc1ccc(cc1N)S(=O)(=O)O
• InChI: InChI=1S/C7H9NO4S/c8-7-3-6(13(10,11)12)2-1-5(7)4-9/h1-3,9H,4,8H2,(H,10,11,12)
• InChIKey: NZNXPMLBTSEVJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(hydroxymethyl)benzene-1-sulfonic acid
• IUPAC Traditional name: 3-amino-4-(hydroxymethyl)benzenesulfonic acid
• Synonyms: 4-Methoxymetanilic acid; o-Anisidine-4-sulfonic acid; 3-Amino-4-methoxybenzenesulfonic acid

Database IDs

• CAS Number: 98-42-0
• EC Number: 202-667-5
• MDL Number: MFCD00035759

CALCULATED PROPERTIES

• Acid pKa: -3.456605
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.7762759
• LogD (pH = 7.4): -2.8179634
• Log P: -0.66548914
• Molar Refractivity: 48.1968 cm^3
• Polarizability: 18.621277 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 305°C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN2585
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34-43
• Safety Statements: 20-26-36/37/39-45-60
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Hazard statements: H314-H318-H317
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%