3-phenylbenzonitrile

• ChemBase ID: 9435
• Molecular Formular: C13H9N
• Molecular Mass: 179.21726
• Monoisotopic Mass: 179.07349929
• SMILES: c1(c2cc(ccc2)C#N)ccccc1
• Canonical SMILES: N#Cc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C13H9N/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-9H
• InChIKey: SYHJILPZUNKNHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylbenzonitrile
• IUPAC Traditional name: 3-phenylbenzonitrile
• Synonyms: 3-Cyanobiphenyl

Database IDs

• CAS Number: 24973-50-0
• MDL Number: MFCD00236364
• PubChem SID: 160972742
• PubChem CID: 34340

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4765673
• LogD (pH = 7.4): 3.4765673
• Log P: 3.4765673
• Molar Refractivity: 56.9158 cm^3
• Polarizability: 23.27106 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-46°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false