4-(2-phenylethynyl)benzonitrile

• ChemBase ID: 82857
• Molecular Formular: C15H9N
• Molecular Mass: 203.23866
• Monoisotopic Mass: 203.07349929
• SMILES: N#Cc1ccc(cc1)C#Cc1ccccc1
• Canonical SMILES: N#Cc1ccc(cc1)C#Cc1ccccc1
• InChI: InChI=1S/C15H9N/c16-12-15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-5,8-11H
• InChIKey: JVUBQICKOVCBNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenylethynyl)benzonitrile
• IUPAC Traditional name: 4-(2-phenylethynyl)benzonitrile
• Synonyms: 4-(2-phenyleth-1-ynyl)benzonitrile

Database IDs

• CAS Number: 29822-79-5
• MDL Number: MFCD00126362
• PubChem SID: 162069976
• PubChem CID: 2779208

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9504113
• LogD (pH = 7.4): 3.9504113
• Log P: 3.9504113
• Molar Refractivity: 59.6162 cm^3
• Polarizability: 24.381138 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%