2,5-diaminobenzene-1-sulfonic acid

• ChemBase ID: 149738
• Molecular Formular: C6H8N2O3S
• Molecular Mass: 188.20432
• Monoisotopic Mass: 188.02556313
• SMILES: c1cc(c(cc1N)S(=O)(=O)O)N
• Canonical SMILES: Nc1ccc(c(c1)S(=O)(=O)O)N
• InChI: InChI=1S/C6H8N2O3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)
• InChIKey: HEAHMJLHQCESBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diaminobenzene-1-sulfonic acid
• IUPAC Traditional name: 2,5-diaminobenzenesulfonic acid
• Synonyms: 2,5-Diaminobenzenesulfonic acid; 2,5-Diaminobenzenesulfonic acid; 2,5-二氨基苯磺酸

Database IDs

• CAS Number: 88-45-9
• EC Number: 201-832-9
• MDL Number: MFCD00007904
• Beilstein Number: 2970398
• PubChem SID: 24859686; 162243900; 24849350
• PubChem CID: 66617

CALCULATED PROPERTIES

• Acid pKa: -4.972991
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3488631
• LogD (pH = 7.4): -2.6928945
• Log P: -0.73896664
• Molar Refractivity: 46.0813 cm^3
• Polarizability: 17.291311 Å^3
• Polar Surface Area: 106.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 298-300 °C (dec.)(lit.); 298-300°C

Safety Information

• RTECS: DB5900100
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 2583
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2
• 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 2583 8/PG 2

Product Information

• Purity: ≥97.0% (T); 90%; 95+%; 97%, contains <10% monohydrochloride salt
• Grade: technical grade
• Linear Formula: (H2N)2C6H3SO3H

DETAILS

Sigma Aldrich - 153508

Packaging
25 g in glass bottle

Sigma Aldrich - 32776

Packaging
50, 250 g in poly bottle