1-chloro-4-(trichloroethenyl)benzene

• ChemBase ID: 84169
• Molecular Formular: C8H4Cl4
• Molecular Mass: 241.92936
• Monoisotopic Mass: 239.90671085
• SMILES: ClC(=C(c1ccc(cc1)Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C8H4Cl4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4H
• InChIKey: KQRVRRKQNVBFMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(trichloroethenyl)benzene
• IUPAC Traditional name: 1-chloro-4-(trichloroethenyl)benzene
• Synonyms: 1-chloro-4-(1,2,2-trichlorovinyl)benzene

Database IDs

• MDL Number: MFCD01570776
• PubChem SID: 162071285
• PubChem CID: 617980

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.222384
• LogD (pH = 7.4): 4.222384
• Log P: 4.222384
• Molar Refractivity: 65.6649 cm^3
• Polarizability: 21.332668 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true