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

• ChemBase ID: 75371
• Molecular Formular: C8H4Cl4O
• Molecular Mass: 257.92876
• Monoisotopic Mass: 255.90162547
• SMILES: O=C(c1ccc(cc1Cl)Cl)C(Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)C(Cl)Cl
• InChI: InChI=1S/C8H4Cl4O/c9-4-1-2-5(6(10)3-4)7(13)8(11)12/h1-3,8H
• InChIKey: LRXWJPURTZCTEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-1-(2,4-dichlorophenyl)ethan-1-one
• IUPAC Traditional name: 2,2-dichloro-1-(2,4-dichlorophenyl)ethanone
• Synonyms: 2,2,2',4'-Tetrachloroacetophenone

Database IDs

• CAS Number: 2274-66-0
• MDL Number: MFCD00018859
• PubChem SID: 162040289
• PubChem CID: 75284

CALCULATED PROPERTIES

• Acid pKa: 13.985134
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.020511
• LogD (pH = 7.4): 4.0205107
• Log P: 4.020511
• Molar Refractivity: 56.0462 cm^3
• Polarizability: 21.69208 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true