3,4,4,4-tetrachloro-1-phenylbutan-1-one

• ChemBase ID: 80009
• Molecular Formular: C10H8Cl4O
• Molecular Mass: 285.98192
• Monoisotopic Mass: 283.9329256
• SMILES: O=C(c1ccccc1)CC(C(Cl)(Cl)Cl)Cl
• Canonical SMILES: ClC(C(Cl)(Cl)Cl)CC(=O)c1ccccc1
• InChI: InChI=1S/C10H8Cl4O/c11-9(10(12,13)14)6-8(15)7-4-2-1-3-5-7/h1-5,9H,6H2
• InChIKey: DWILRNWJLNBKDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,4,4-tetrachloro-1-phenylbutan-1-one
• IUPAC Traditional name: 3,4,4,4-tetrachloro-1-phenylbutan-1-one
• Synonyms: 3,4,4,4-tetrachloro-1-phenylbutan-1-one

Database IDs

• MDL Number: MFCD00275255
• PubChem SID: 162067129
• PubChem CID: 2775713

CALCULATED PROPERTIES

• Log P: 3.940173
• Molar Refractivity: 65.5381 cm^3
• Polarizability: 25.23067 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.066933
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.940173
• LogD (pH = 7.4): 3.9401636