2-(1-methyl-1H-1,3-benzodiazol-2-yl)acetonitrile

• ChemBase ID: 229092
• Molecular Formular: C10H9N3
• Molecular Mass: 171.19856
• Monoisotopic Mass: 171.0796473
• SMILES: c1(nc2c(n1C)cccc2)CC#N
• Canonical SMILES: N#CCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C10H9N3/c1-13-9-5-3-2-4-8(9)12-10(13)6-7-11/h2-5H,6H2,1H3
• InChIKey: DYWFJPNNNWXOAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-1,3-benzodiazol-2-yl)acetonitrile
• IUPAC Traditional name: 2-(1-methyl-1,3-benzodiazol-2-yl)acetonitrile
• Synonyms: (1-Methyl-1H-benzoimidazol-2-yl)-acetonitrile; (1-methyl-1h-benzoimidazol-2-yl)acetonitrile

Database IDs

• CAS Number: 2735-62-8
• MDL Number: MFCD00227239
• PubChem SID: 164285002
• PubChem CID: 75953

CALCULATED PROPERTIES

• Acid pKa: 12.3651
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5350244
• LogD (pH = 7.4): 1.5561403
• Log P: 1.5564221
• Molar Refractivity: 49.6293 cm^3
• Polarizability: 19.947603 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.003

Product Information

• Purity: 95%; 98%