2-chloro-1-(4-chloro-3-methylphenyl)ethan-1-one

• ChemBase ID: 85564
• Molecular Formular: C9H8Cl2O
• Molecular Mass: 203.06522
• Monoisotopic Mass: 201.99522024
• SMILES: Clc1c(cc(cc1)C(=O)CCl)C
• Canonical SMILES: ClCC(=O)c1ccc(c(c1)C)Cl
• InChI: InChI=1S/C9H8Cl2O/c1-6-4-7(9(12)5-10)2-3-8(6)11/h2-4H,5H2,1H3
• InChIKey: XEUXCKGGBTVKCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(4-chloro-3-methylphenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(4-chloro-3-methylphenyl)ethanone
• Synonyms: 4-Chloro-3-methylphenacyl chloride

Database IDs

• MDL Number: MFCD00051924
• PubChem SID: 162072680
• PubChem CID: 592742

CALCULATED PROPERTIES

• Acid pKa: 15.354131
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1857033
• LogD (pH = 7.4): 3.1857033
• Log P: 3.1857033
• Molar Refractivity: 51.06 cm^3
• Polarizability: 19.552433 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Keep Cold