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

• ChemBase ID: 24983
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)C
• Canonical SMILES: CC(=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C9H8N2O/c1-6(12)9-10-7-4-2-3-5-8(7)11-9/h2-5H,1H3,(H,10,11)
• InChIKey: UYFMRVDIXXOWLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(1H-1,3-benzodiazol-2-yl)ethanone
• Synonyms: 1-(1H-benzo[d]imidazol-2-yl)ethanone; 1-(1H-benzimidazol-2-yl)ethanone; 1-(1H-1,3-Benzimidazol-2-yl)-1-ethanone; 2-acetylbenzimidazole

Database IDs

• CAS Number: 939-70-8; 18773-95-0
• MDL Number: MFCD00159994
• PubChem SID: 160988290
• PubChem CID: 70322

CALCULATED PROPERTIES

• Acid pKa: 9.038225
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1926326
• LogD (pH = 7.4): 1.1860174
• Log P: 1.1946964
• Molar Refractivity: 44.8485 cm^3
• Polarizability: 18.404541 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%