4-(1H-1,3-benzodiazol-2-yl)benzonitrile

• ChemBase ID: 271912
• Molecular Formular: C14H9N3
• Molecular Mass: 219.24136
• Monoisotopic Mass: 219.0796473
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H9N3/c15-9-10-5-7-11(8-6-10)14-16-12-3-1-2-4-13(12)17-14/h1-8H,(H,16,17)
• InChIKey: INIBMZLOCLDDMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-2-yl)benzonitrile
• IUPAC Traditional name: 4-(1H-1,3-benzodiazol-2-yl)benzonitrile
• Synonyms: 4-(1H-1,3-benzodiazol-2-yl)benzonitrile

Database IDs

• MDL Number: MFCD00511198
• PubChem SID: 164327822
• PubChem CID: 11535881

CALCULATED PROPERTIES

• Acid pKa: 11.470466
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9953449
• LogD (pH = 7.4): 3.1381428
• Log P: 3.1403704
• Molar Refractivity: 75.7917 cm^3
• Polarizability: 26.841558 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 326 - 328°C
• Hydrophobicity(logP): 3.144

Product Information

• Purity: 95%