4,4,4-trichloro-1-(4-chlorophenyl)but-2-en-1-one

• ChemBase ID: 80010
• Molecular Formular: C10H6Cl4O
• Molecular Mass: 283.96604
• Monoisotopic Mass: 281.91727553
• SMILES: O=C(c1ccc(cc1)Cl)/C=C/C(Cl)(Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)/C=C/C(Cl)(Cl)Cl
• InChI: InChI=1S/C10H6Cl4O/c11-8-3-1-7(2-4-8)9(15)5-6-10(12,13)14/h1-6H
• InChIKey: ZBZHSFZLHPVIEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trichloro-1-(4-chlorophenyl)but-2-en-1-one
• IUPAC Traditional name: 4,4,4-trichloro-1-(4-chlorophenyl)but-2-en-1-one
• Synonyms: 4,4,4-trichloro-1-(4-chlorophenyl)but-2-en-1-one

Database IDs

• MDL Number: MFCD00275280
• PubChem SID: 162067130
• PubChem CID: 5708645

CALCULATED PROPERTIES

• Acid pKa: 13.543711
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.262353
• LogD (pH = 7.4): 4.2623525
• Log P: 4.262353
• Molar Refractivity: 67.0237 cm^3
• Polarizability: 25.025229 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true