3-chloro-3-(4-chlorophenyl)prop-2-enenitrile

• ChemBase ID: 81595
• Molecular Formular: C9H5Cl2N
• Molecular Mass: 198.0487
• Monoisotopic Mass: 196.97990453
• SMILES: N#C/C=C(/c1ccc(cc1)Cl)\Cl
• Canonical SMILES: N#C/C=C(/c1ccc(cc1)Cl)\Cl
• InChI: InChI=1S/C9H5Cl2N/c10-8-3-1-7(2-4-8)9(11)5-6-12/h1-5H
• InChIKey: HAOPARUBVPVOCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-3-(4-chlorophenyl)prop-2-enenitrile
• IUPAC Traditional name: 3-chloro-3-(4-chlorophenyl)prop-2-enenitrile
• Synonyms: 3-chloro-3-(4-chlorophenyl)acrylonitrile

Database IDs

• CAS Number: 78583-86-5
• MDL Number: MFCD00052456
• PubChem SID: 162068714
• PubChem CID: 5708836

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1188095
• LogD (pH = 7.4): 3.1188095
• Log P: 3.1188095
• Molar Refractivity: 51.5602 cm^3
• Polarizability: 19.233646 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true