1H-1,3-benzodiazole-2-sulfonic acid

• ChemBase ID: 33313
• Molecular Formular: C7H6N2O3S
• Molecular Mass: 198.19914
• Monoisotopic Mass: 198.00991306
• SMILES: c1(S(=O)(=O)O)nc2c([nH]1)cccc2
• Canonical SMILES: OS(=O)(=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C7H6N2O3S/c10-13(11,12)7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,9)(H,10,11,12)
• InChIKey: GWXQTTKUYBEZBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazole-2-sulfonic acid
• IUPAC Traditional name: 1H-1,3-benzodiazole-2-sulfonic acid
• Synonyms: 1H-Benzimidazole-2-sulfonic acid; 1H-benzo[d]imidazole-2-sulfonic acid; 1H-Benzimidazole-2-sulfonic acid; 1H-Benzoimidazole-2-sulfonic acid; 1H-苯并咪唑-2-磺酸

Database IDs

• CAS Number: 40828-54-4
• MDL Number: MFCD00100972
• PubChem SID: 24877765; 160996620
• PubChem CID: 1572160

CALCULATED PROPERTIES

• Acid pKa: -5.1048207
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2556264
• LogD (pH = 7.4): -1.2597867
• Log P: -1.4815315
• Molar Refractivity: 45.0643 cm^3
• Polarizability: 19.277485 Å^3
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 119°C; 116-119 °C(lit.)
• Partition Coefficient: 0.552
• Hydrophobicity(logP): -1.222

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• 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 3261 8/PG 2

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C7H6N2O3S

DETAILS

Sigma Aldrich - 530646

Packaging
1, 5 g in glass bottle