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

• ChemBase ID: 101186
• Molecular Formular: C10H7N3
• Molecular Mass: 169.18268
• Monoisotopic Mass: 169.06399724
• SMILES: n1(cncc1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)n1cncc1
• InChI: InChI=1S/C10H7N3/c11-7-9-2-1-3-10(6-9)13-5-4-12-8-13/h1-6,8H
• InChIKey: WTSYEEOMLMUPSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-yl)benzonitrile
• IUPAC Traditional name: 3-(imidazol-1-yl)benzonitrile
• Synonyms: 3-(1H-imidazol-1-yl)benzonitrile

Database IDs

• CAS Number: 25699-85-8
• MDL Number: MFCD07368519
• PubChem SID: 162087091
• PubChem CID: 4961272

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.43497697
• LogD (pH = 7.4): 1.0379502
• Log P: 1.0759
• Molar Refractivity: 59.728 cm^3
• Polarizability: 19.257244 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 1.554

Product Information

• Purity: 95%; 97%