2,4-diaminobenzene-1-sulfonic acid

• ChemBase ID: 89370
• Molecular Formular: C6H8N2O3S
• Molecular Mass: 188.20432
• Monoisotopic Mass: 188.02556313
• SMILES: S(=O)(=O)(c1c(cc(cc1)N)N)O
• Canonical SMILES: Nc1ccc(c(c1)N)S(=O)(=O)O
• InChI: InChI=1S/C6H8N2O3S/c7-4-1-2-6(5(8)3-4)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)
• InChIKey: JVMSQRAXNZPDHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diaminobenzene-1-sulfonic acid
• IUPAC Traditional name: 2,4-diaminobenzenesulfonic acid
• Synonyms: 2,4-Diaminobenzenesulphonic acid; 2,4-Diaminobenzenesulfonic acid; 2,4-DIAMINO BENZENE SULFONIC ACID; 2,4-Diaminobenzenesulfonic acid; 2,4-二氨基苯磺酸

Database IDs

• CAS Number: 88-63-1
• EC Number: 201-846-5
• MDL Number: MFCD00035772
• Beilstein Number: 2694057
• PubChem SID: 24859688; 162076250
• PubChem CID: 66623

CALCULATED PROPERTIES

• Acid pKa: -4.7353497
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.4790154
• LogD (pH = 7.4): -2.8717892
• Log P: -0.7937633
• Molar Refractivity: 46.0813 cm^3
• Polarizability: 17.292017 Å^3
• Polar Surface Area: 106.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260-266 °C (dec.); 260-266°C

Safety Information

• RTECS: DB5900000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38-43
• Safety Statements: 26-36/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98.0% (T); 95+%
• Empirical Formula (Hill Notation): C6H8N2O3S

DETAILS

MP Biomedicals - 05212634

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 32778

Packaging
50 g in poly bottle