2-aminobenzene-1-sulfonic acid

• ChemBase ID: 109293
• Molecular Formular: C6H7NO3S
• Molecular Mass: 173.18968
• Monoisotopic Mass: 173.01466409
• SMILES: Nc1ccccc1S(=O)(=O)O
• Canonical SMILES: Nc1ccccc1S(=O)(=O)O
• InChI: InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
• InChIKey: ZMCHBSMFKQYNKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminobenzene-1-sulfonic acid
• IUPAC Traditional name: orthanilic acid
• Synonyms: o-AMINOBENZENESULFONIC ACID; 2-Aminobenzenesulfonic acid; o-Sulfanilic acid; Orthanilic acid; Aniline-2-sulfonic acid; Aniline-2-sulfonic acid; Orthanilic acid; 2-aminobenzenesulfonic acid; 2-氨基苯磺酸; 邻氨基苯磺酸; 邻磺胺酸; 2-氨基苯磺酸; 邻氨基苯磺酸

Database IDs

• CAS Number: 88-21-1
• EC Number: 201-810-9
• MDL Number: MFCD00007705
• Beilstein Number: 1309204
• PubChem SID: 162096240; 24891357
• PubChem CID: 6926

CALCULATED PROPERTIES

• Acid pKa: -3.721514
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.011589
• LogD (pH = 7.4): -2.0506504
• Log P: 0.1017962
• Molar Refractivity: 41.3809 cm^3
• Polarizability: 16.123102 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• RTECS: DB4727700
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 2585
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34; 36/37/38
• Safety Statements: 26-36/37/39-45; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; 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%; 97%
• Linear Formula: H2NC6H4SO3H

DETAILS

MP Biomedicals - 05210487

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A86805

Packaging
100, 500 g in glass bottle