2,2-dichloro-1-(4-chlorophenyl)ethan-1-one

• ChemBase ID: 54843
• Molecular Formular: C8H5Cl3O
• Molecular Mass: 223.4837
• Monoisotopic Mass: 221.94059782
• SMILES: c1c(ccc(c1)C(=O)C(Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)C(Cl)Cl
• InChI: InChI=1S/C8H5Cl3O/c9-6-3-1-5(2-4-6)7(12)8(10)11/h1-4,8H
• InChIKey: BZOFRNRRMMEHOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-1-(4-chlorophenyl)ethan-1-one
• IUPAC Traditional name: 2,2-dichloro-1-(4-chlorophenyl)ethanone
• Synonyms: 2,2-Dichloro-1-(4-chlorophenyl)ethanone

Database IDs

• CAS Number: 5157-57-3
• MDL Number: MFCD00090514
• PubChem SID: 162059606
• PubChem CID: 4216494

CALCULATED PROPERTIES

• Acid pKa: 14.470406
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4164662
• LogD (pH = 7.4): 3.4164662
• Log P: 3.4164662
• Molar Refractivity: 51.2414 cm^3
• Polarizability: 19.709679 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false