1-(1H-1,3-benzodiazol-2-yl)-2-chloroethan-1-one

• ChemBase ID: 307131
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C9H7ClN2O/c10-5-8(13)9-11-6-3-1-2-4-7(6)12-9/h1-4H,5H2,(H,11,12)
• InChIKey: WUDLRXMKBSHPAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-2-yl)-2-chloroethan-1-one
• IUPAC Traditional name: 1-(1H-1,3-benzodiazol-2-yl)-2-chloroethanone
• Synonyms: 1-(1H-benzimidazol-2-yl)-2-chloroethanone

Database IDs

• CAS Number: 10227-64-2
• MDL Number: MFCD09864300

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7303411
• LogD (pH = 7.4): 1.7185602
• Log P: 1.7320402
• Molar Refractivity: 49.6017 cm^3
• Polarizability: 20.20922 Å^3
• Polar Surface Area: 45.75 Å^2