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

• ChemBase ID: 143741
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: CC(=O)c1nc2ccccc2n1C
• Canonical SMILES: CC(=O)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C10H10N2O/c1-7(13)10-11-8-5-3-4-6-9(8)12(10)2/h3-6H,1-2H3
• InChIKey: KVWZNOQTUQEVGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(1-methyl-1,3-benzodiazol-2-yl)ethanone
• Synonyms: 1-(1-Methyl-1H-benzimidazol-2-yl)ethanone; 1-(1-methyl-1H-benzimidazol-2-yl)ethanone; 1-(1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-one

Database IDs

• CAS Number: 942-25-6
• MDL Number: MFCD00159995
• PubChem SID: 162237958
• PubChem CID: 799601

CALCULATED PROPERTIES

• Acid pKa: 15.295968
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4169427
• LogD (pH = 7.4): 1.4183544
• Log P: 1.4183725
• Molar Refractivity: 49.7452 cm^3
• Polarizability: 20.167303 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 1.777

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C10H10N2O

DETAILS

Sigma Aldrich - CBR00074

Other Notes
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