3-amino-4-hydroxybenzene-1-sulfonic acid

• ChemBase ID: 157786
• Molecular Formular: C6H7NO4S
• Molecular Mass: 189.18908
• Monoisotopic Mass: 189.00957871
• SMILES: c1cc(c(cc1S(=O)(=O)O)N)O
• Canonical SMILES: Oc1ccc(cc1N)S(=O)(=O)O
• InChI: InChI=1S/C6H7NO4S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3,8H,7H2,(H,9,10,11)
• InChIKey: ULUIMLJNTCECJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-hydroxybenzene-1-sulfonic acid
• IUPAC Traditional name: 2-aminophenol-4-sulfonic acid
• Synonyms: 2-Aminophenol-4-sulfonic acid; 3-Amino-4-hydroxybenzenesulfonic acid; 3-amino-4-hydroxybenzene-1-sulfonic acid; 3-Amino-4-hydroxybenzenesulfonic acid; 2-氨基苯酚-4-磺酸; 3-氨基-4-羟基苯磺酸

Database IDs

• CAS Number: 98-37-3
• EC Number: 202-662-8
• MDL Number: MFCD00007696
• Beilstein Number: 514765
• PubChem SID: 24846256; 162251923
• PubChem CID: 7385

CALCULATED PROPERTIES

• Acid pKa: -3.6305673
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0638168
• LogD (pH = 7.4): -2.3518145
• Log P: -0.19997653
• Molar Refractivity: 43.3618 cm^3
• Polarizability: 16.799017 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ≥300 °C(lit.)
• Hydrophobicity(logP): -2.169

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2585
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2585 8/PG 3

Product Information

• Purity: ≥95% (T); 95%; 95+%
• Grade: technical
• Ignition Residue: ≤2%
• Linear Formula: H2NC6H3(OH)SO3H