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

• ChemBase ID: 33334
• Molecular Formular: C7H5ClN2O3S
• Molecular Mass: 232.6442
• Monoisotopic Mass: 231.97094071
• SMILES: c1(S(=O)(=O)O)nc2c([nH]1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)S(=O)(=O)O
• InChI: InChI=1S/C7H5ClN2O3S/c8-4-1-2-5-6(3-4)10-7(9-5)14(11,12)13/h1-3H,(H,9,10)(H,11,12,13)
• InChIKey: JIBBHTOBDRHTPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1H-1,3-benzodiazole-2-sulfonic acid; 5-chloro-1H-1,3-benzodiazole-2-sulfonic acid
• IUPAC Traditional name: 5-chloro-3H-1,3-benzodiazole-2-sulfonic acid; 5-chloro-1H-1,3-benzodiazole-2-sulfonic acid
• Synonyms: 6-chloro-1H-1,3-benzodiazole-2-sulfonic acid; 5-Chloro-1H-benzimidazole-2-sulfonic acid

Database IDs

• MDL Number: MFCD00965565
• PubChem SID: 160996641
• PubChem CID: 3113082

CALCULATED PROPERTIES

• Acid pKa: -5.6411557
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6542861
• LogD (pH = 7.4): -0.6649833
• Log P: -0.8779042
• Molar Refractivity: 49.8691 cm^3
• Polarizability: 21.214207 Å^3
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 329 - 331°C
• Hydrophobicity(logP): -0.431

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%