3-amino-4-hydroxy-5-nitrobenzene-1-sulfonic acid

• ChemBase ID: 101925
• Molecular Formular: C6H6N2O6S
• Molecular Mass: 234.18664
• Monoisotopic Mass: 233.99465692
• SMILES: c1([N+](=O)[O-])c(c(cc(S(=O)(=O)O)c1)N)O
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1O)N)S(=O)(=O)O
• InChI: InChI=1S/C6H6N2O6S/c7-4-1-3(15(12,13)14)2-5(6(4)9)8(10)11/h1-2,9H,7H2,(H,12,13,14)
• InChIKey: RHPXYZMDLOJTFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-hydroxy-5-nitrobenzene-1-sulfonic acid
• IUPAC Traditional name: 3-amino-4-hydroxy-5-nitrobenzenesulfonic acid
• Synonyms: 3-amino-4-hydroxy-5-nitrobenzene-1-sulfonic acid hydrate; 3-Amino-4-hydroxy-5-nitrobenzenesulfonic acid; 3-AMino-4-hydroxy-5-nitrobenzenesulfonic acid; 3-氨基-4-羟基-5-硝基苯磺酸

Database IDs

• CAS Number: 96-93-5
• EC Number: 202-546-7
• MDL Number: MFCD00035910; MFCD00277203
• PubChem SID: 162089200; 24873806
• PubChem CID: 3844407

CALCULATED PROPERTIES

• Acid pKa: -4.072597
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.4250185
• LogD (pH = 7.4): -2.9511597
• Log P: -0.28532934
• Molar Refractivity: 49.6823 cm^3
• Polarizability: 18.897535 Å^3
• Polar Surface Area: 143.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 325 °C (dec.)(lit.)

Safety Information

• RTECS: DB4900000
• European Hazard Symbols: Corrosive (C)
• UN Number: 2585
• German water hazard class: 3
• 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: 97%
• Linear Formula: H2NC6H2(OH)(NO2)SO3H

DETAILS

Sigma Aldrich - 515221

Packaging
5 g in glass bottle