2-phenylbenzonitrile

• ChemBase ID: 9434
• Molecular Formular: C13H9N
• Molecular Mass: 179.21726
• Monoisotopic Mass: 179.07349929
• SMILES: c1ccc(cc1)c1c(cccc1)C#N
• Canonical SMILES: N#Cc1ccccc1c1ccccc1
• InChI: InChI=1S/C13H9N/c14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-9H
• InChIKey: WLPATYNQCGVFFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylbenzonitrile
• IUPAC Traditional name: 2-phenylbenzonitrile
• Synonyms: 2-Cyanobiphenyl

Database IDs

• CAS Number: 24973-49-7
• MDL Number: MFCD00060669
• PubChem SID: 160972741
• PubChem CID: 141162

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: 23.275597 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-37°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%