4-(2-methyl-1H-imidazol-1-yl)benzonitrile

• ChemBase ID: 90561
• Molecular Formular: C11H9N3
• Molecular Mass: 183.20926
• Monoisotopic Mass: 183.0796473
• SMILES: n1c(n(c2ccc(cc2)C#N)cc1)C
• Canonical SMILES: N#Cc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C11H9N3/c1-9-13-6-7-14(9)11-4-2-10(8-12)3-5-11/h2-7H,1H3
• InChIKey: FAMJRKMLLLJOGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1H-imidazol-1-yl)benzonitrile
• IUPAC Traditional name: 4-(2-methylimidazol-1-yl)benzonitrile
• Synonyms: 4-(2-methyl-1H-imidazol-1-yl)benzonitrile; 1-(4-Cyanophenyl)-2-methylimidazole; 4-(2-Methyl-1H-imidazol-1-yl)benzonitrile 97%

Database IDs

• CAS Number: 122957-50-0
• MDL Number: MFCD08559033
• PubChem SID: 162077358
• PubChem CID: 15005384

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.2607445
• LogD (pH = 7.4): 1.2188122
• Log P: 1.3587
• Molar Refractivity: 64.1687 cm^3
• Polarizability: 21.02226 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-141°C

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 97%