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

• ChemBase ID: 806428
• Molecular Formular: C10H7N3
• Molecular Mass: 169.18268
• Monoisotopic Mass: 169.06399724
• SMILES: c1(c(cccc1)c1[nH]ccn1)C#N
• Canonical SMILES: N#Cc1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C10H7N3/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-6H,(H,12,13)
• InChIKey: UFUFDOWINMRDGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-yl)benzonitrile
• IUPAC Traditional name: 2-(1H-imidazol-2-yl)benzonitrile
• Synonyms: 2-(1H-IMIDAZOL-2-YL)BENZONITRILE

Database IDs

• CAS Number: 204078-65-9

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 12.339073
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1836946
• LogD (pH = 7.4): 1.7177321
• Log P: 1.7356422
• Molar Refractivity: 59.836 cm^3
• Polarizability: 19.255274 Å^3
• Polar Surface Area: 52.47 Å^2

PROPERTIES

Product Information

• Purity: 98%