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

• ChemBase ID: 40206
• Molecular Formular: C10H7N3
• Molecular Mass: 169.18268
• Monoisotopic Mass: 169.06399724
• SMILES: n1(cncc1)c1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C10H7N3/c11-7-9-1-3-10(4-2-9)13-6-5-12-8-13/h1-6,8H
• InChIKey: GYFGZFJGMRRTTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)benzonitrile
• IUPAC Traditional name: 4-(imidazol-1-yl)benzonitrile
• Synonyms: 4-(1H-Imidazol-1-yl)benzenecarbonitrile; 4-(1H-imidazol-1-yl)benzonitrile; 4-(imidazol-1-yl)benzonitrile

Database IDs

• CAS Number: 25372-03-6
• MDL Number: MFCD00127147
• PubChem SID: 162044969
• PubChem CID: 135744

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1171695
• LogD (pH = 7.4): 1.559958
• Log P: 1.5925065
• Molar Refractivity: 59.728 cm^3
• Polarizability: 19.256195 Å^3
• Polar Surface Area: 41.61 Å^2

PROPERTIES

Physical Property

• Melting Point: 151 - 153 °C; 151-153°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%