1H-1,3-benzodiazole-2-carbonyl chloride hydrochloride

• ChemBase ID: 80550
• Molecular Formular: C8H6Cl2N2O
• Molecular Mass: 217.05204
• Monoisotopic Mass: 215.98571818
• SMILES: n1c([nH]c2c1cccc2)C(=O)Cl.Cl
• Canonical SMILES: ClC(=O)c1nc2c([nH]1)cccc2.Cl
• InChI: InChI=1S/C8H5ClN2O.ClH/c9-7(12)8-10-5-3-1-2-4-6(5)11-8;/h1-4H,(H,10,11);1H
• InChIKey: DJYWWBKRYDGFMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazole-2-carbonyl chloride hydrochloride
• IUPAC Traditional name: 1H-1,3-benzodiazole-2-carbonyl chloride hydrochloride
• Synonyms: 1H-Benzimidazole-2-carbonyl chloride hydrochloride

Database IDs

• CAS Number: 337508-58-4
• MDL Number: MFCD02681894
• PubChem SID: 162067670
• PubChem CID: 2776279

CALCULATED PROPERTIES

• Acid pKa: 8.134051
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8265754
• LogD (pH = 7.4): 1.7641352
• Log P: 1.8279614
• Molar Refractivity: 45.5604 cm^3
• Polarizability: 18.409367 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%