2-chloro-1-(3-chlorophenyl)ethan-1-one

• ChemBase ID: 91150
• Molecular Formular: C8H6Cl2O
• Molecular Mass: 189.03864
• Monoisotopic Mass: 187.97957017
• SMILES: ClCC(=O)c1cc(ccc1)Cl
• Canonical SMILES: ClCC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C8H6Cl2O/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4H,5H2
• InChIKey: AVUVSYIYUADCKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(3-chlorophenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(3-chlorophenyl)ethanone
• Synonyms: 2,3'-Dichloroacetophenone; 3-Chlorophenacyl chloride

Database IDs

• CAS Number: 21886-56-6
• MDL Number: MFCD07783975
• PubChem SID: 162077854
• PubChem CID: 168006

CALCULATED PROPERTIES

• Acid pKa: 15.220191
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6722817
• LogD (pH = 7.4): 2.6722817
• Log P: 2.6722817
• Molar Refractivity: 46.0188 cm^3
• Polarizability: 17.795273 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-42°C

Safety Information

• Storage Warning: Corrosive/Keep Cold