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

• ChemBase ID: 16143
• Molecular Formular: C8H5ClN2O2
• Molecular Mass: 196.5905
• Monoisotopic Mass: 196.00395509
• SMILES: c1(nc2c([nH]1)cc(cc2)Cl)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)C(=O)O
• InChI: InChI=1S/C8H5ClN2O2/c9-4-1-2-5-6(3-4)11-7(10-5)8(12)13/h1-3H,(H,10,11)(H,12,13)
• InChIKey: NZIHMSYSZRFUQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1H-1,3-benzodiazole-2-carboxylic acid; 5-chloro-1H-1,3-benzodiazole-2-carboxylic acid
• IUPAC Traditional name: 5-chloro-3H-1,3-benzodiazole-2-carboxylic acid; 5-chloro-1H-1,3-benzodiazole-2-carboxylic acid
• Synonyms: 6-Chloro-1H-benzoimidazole-2-carboxylic acid; 5-chloro-1H-benzo[d]imidazole-2-carboxylic acid; 6-Chlorobenzimidazole-2-carboxylic acid

Database IDs

• CAS Number: 39811-14-8
• MDL Number: MFCD06739053
• PubChem SID: 160979450
• PubChem CID: 10512110

CALCULATED PROPERTIES

• Acid pKa: 1.8047409
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.36313987
• LogD (pH = 7.4): -1.533436
• Log P: 1.3985653
• Molar Refractivity: 46.5067 cm^3
• Polarizability: 18.889297 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%; 98%