3-chloro-3-phenylprop-2-enenitrile

• ChemBase ID: 81607
• Molecular Formular: C9H6ClN
• Molecular Mass: 163.60364
• Monoisotopic Mass: 163.01887688
• SMILES: N#C/C=C(/c1ccccc1)\Cl
• Canonical SMILES: N#C/C=C(/c1ccccc1)\Cl
• InChI: InChI=1S/C9H6ClN/c10-9(6-7-11)8-4-2-1-3-5-8/h1-6H
• InChIKey: GVKYEBRJHLHHOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-3-phenylprop-2-enenitrile; (2Z)-3-chloro-3-phenylprop-2-enenitrile
• IUPAC Traditional name: 3-chloro-3-phenylprop-2-enenitrile; (2Z)-3-chloro-3-phenylprop-2-enenitrile
• Synonyms: 3-chloro-3-phenylacrylonitrile; 3-Chloro-3-phenyl-acrylonitrile

Database IDs

• CAS Number: 78583-84-3
• MDL Number: MFCD00277431
• PubChem SID: 162068726
• PubChem CID: 736604

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5147648
• LogD (pH = 7.4): 2.5147648
• Log P: 2.5147648
• Molar Refractivity: 46.7554 cm^3
• Polarizability: 17.345192 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32 - 34°C
• Hydrophobicity(logP): 2.312

Product Information

• Purity: 95%