2-(1-benzyl-1H-imidazol-2-yl)acetonitrile

• ChemBase ID: 253159
• Molecular Formular: C12H11N3
• Molecular Mass: 197.23584
• Monoisotopic Mass: 197.09529737
• SMILES: n1(c(ncc1)CC#N)Cc1ccccc1
• Canonical SMILES: N#CCc1nccn1Cc1ccccc1
• InChI: InChI=1S/C12H11N3/c13-7-6-12-14-8-9-15(12)10-11-4-2-1-3-5-11/h1-5,8-9H,6,10H2
• InChIKey: BMZHQSYXCWLVBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-1H-imidazol-2-yl)acetonitrile
• IUPAC Traditional name: 2-(1-benzylimidazol-2-yl)acetonitrile
• Synonyms: (1-benzyl-1H-imidazol-2-yl)acetonitrile

Database IDs

• CAS Number: 21125-22-4
• MDL Number: MFCD00234790
• PubChem SID: 164309069
• PubChem CID: 817477

CALCULATED PROPERTIES

• Acid pKa: 12.433635
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6820916
• LogD (pH = 7.4): 1.8729222
• Log P: 1.876167
• Molar Refractivity: 58.2862 cm^3
• Polarizability: 22.020922 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.177

Product Information

• Purity: 95%