2-chloro-1-[3-(2-chloroacetyl)-2,4,6-trimethylphenyl]ethan-1-one

• ChemBase ID: 229438
• Molecular Formular: C13H14Cl2O2
• Molecular Mass: 273.15506
• Monoisotopic Mass: 272.03708505
• SMILES: c1(c(c(cc(c1C(=O)CCl)C)C)C(=O)CCl)C
• Canonical SMILES: ClCC(=O)c1c(C)cc(c(c1C)C(=O)CCl)C
• InChI: InChI=1S/C13H14Cl2O2/c1-7-4-8(2)13(11(17)6-15)9(3)12(7)10(16)5-14/h4H,5-6H2,1-3H3
• InChIKey: MXERVPDGZHBHCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[3-(2-chloroacetyl)-2,4,6-trimethylphenyl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[3-(2-chloroacetyl)-2,4,6-trimethylphenyl]ethanone
• Synonyms: 2-Chloro-1-[3-(2-chloro-acetyl)-2,4,6-trimethyl-phenyl]-ethanone

Database IDs

• MDL Number: MFCD06654903
• PubChem SID: 164285348
• PubChem CID: 316191

CALCULATED PROPERTIES

• Acid pKa: 15.282955
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7034926
• LogD (pH = 7.4): 3.7034926
• Log P: 3.7034926
• Molar Refractivity: 71.4936 cm^3
• Polarizability: 26.782244 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 3.018

Product Information

• Purity: 95%