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

• ChemBase ID: 137959
• Molecular Formular: C6H9NO5S
• Molecular Mass: 207.20436
• Monoisotopic Mass: 207.02014339
• SMILES: c1cc(c(cc1S(=O)(=O)O)N)O.O
• Canonical SMILES: Oc1ccc(cc1N)S(=O)(=O)O.O
• InChI: InChI=1S/C6H7NO4S.H2O/c7-5-3-4(12(9,10)11)1-2-6(5)8;/h1-3,8H,7H2,(H,9,10,11);1H2
• InChIKey: MCUGGDKVCGPOFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• EC Number: 202-662-8
• MDL Number: MFCD00149553
• PubChem SID: 162232218
• PubChem CID: 70700142

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

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

• Linear Formula: H2NC6H3(OH)SO3H · xH2O