3-(1H-imidazol-1-ylmethyl)benzonitrile

• ChemBase ID: 255421
• Molecular Formular: C11H9N3
• Molecular Mass: 183.20926
• Monoisotopic Mass: 183.0796473
• SMILES: n1cn(cc1)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)Cn1cncc1
• InChI: InChI=1S/C11H9N3/c12-7-10-2-1-3-11(6-10)8-14-5-4-13-9-14/h1-6,9H,8H2
• InChIKey: BTCQQQUDIZILEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-ylmethyl)benzonitrile
• IUPAC Traditional name: imidazole,1-M-cyanobenzyl
• Synonyms: 3-(1H-imidazol-1-ylmethyl)benzonitrile

Database IDs

• CAS Number: 143426-59-9
• MDL Number: MFCD06796183
• PubChem SID: 164311331
• PubChem CID: 24692916

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1308584
• LogD (pH = 7.4): 1.5954574
• Log P: 1.6590211
• Molar Refractivity: 54.2437 cm^3
• Polarizability: 20.327078 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 1.188

Product Information

• Purity: 95%