4-(1H-1,3-benzodiazol-1-yl)benzonitrile

• ChemBase ID: 265542
• Molecular Formular: C14H9N3
• Molecular Mass: 219.24136
• Monoisotopic Mass: 219.0796473
• SMILES: n1(cnc2c1cccc2)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)n1cnc2c1cccc2
• InChI: InChI=1S/C14H9N3/c15-9-11-5-7-12(8-6-11)17-10-16-13-3-1-2-4-14(13)17/h1-8,10H
• InChIKey: XAQRIJONSMHWCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-1-yl)benzonitrile
• IUPAC Traditional name: 4-(1,3-benzodiazol-1-yl)benzonitrile
• Synonyms: 4-(1H-1,3-benzodiazol-1-yl)benzonitrile

Database IDs

• MDL Number: MFCD11135580
• PubChem SID: 164321452
• PubChem CID: 5328454

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.5665605
• Log P: 2.5696
• Molar Refractivity: 75.6837 cm^3
• Polarizability: 26.849564 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.383142

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 3.148

Product Information

• Purity: 95%