2-(prop-2-en-1-yl)benzonitrile

• ChemBase ID: 73832
• Molecular Formular: C10H9N
• Molecular Mass: 143.18516
• Monoisotopic Mass: 143.07349929
• SMILES: N#Cc1c(cccc1)CC=C
• Canonical SMILES: C=CCc1ccccc1C#N
• InChI: InChI=1S/C10H9N/c1-2-5-9-6-3-4-7-10(9)8-11/h2-4,6-7H,1,5H2
• InChIKey: YKEPUZIZTZEFPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-2-en-1-yl)benzonitrile
• IUPAC Traditional name: 2-(prop-2-en-1-yl)benzonitrile
• Synonyms: 3-(2-Cyanophenyl)prop-1-ene; 2-Allylbenzonitrile

Database IDs

• MDL Number: MFCD01319563
• PubChem SID: 162038751
• PubChem CID: 13411609

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9279127
• LogD (pH = 7.4): 2.9279127
• Log P: 2.9279127
• Molar Refractivity: 46.0669 cm^3
• Polarizability: 17.483883 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic