2-chloro-1-(2,4-difluoro-5-methylphenyl)ethan-1-one

• ChemBase ID: 286408
• Molecular Formular: C9H7ClF2O
• Molecular Mass: 204.6010864
• Monoisotopic Mass: 204.01534896
• SMILES: c1(c(cc(c(c1)C)F)F)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc(C)c(cc1F)F
• InChI: InChI=1S/C9H7ClF2O/c1-5-2-6(9(13)4-10)8(12)3-7(5)11/h2-3H,4H2,1H3
• InChIKey: DVNXCBMHUAQZLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2,4-difluoro-5-methylphenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(2,4-difluoro-5-methylphenyl)ethanone
• Synonyms: 2-chloro-1-(2,4-difluoro-5-methylphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD22056479
• PubChem SID: 180671939
• PubChem CID: 73994866

CALCULATED PROPERTIES

• Acid pKa: 14.646046
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8670623
• LogD (pH = 7.4): 2.8670623
• Log P: 2.8670623
• Molar Refractivity: 46.688 cm^3
• Polarizability: 17.182611 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 2.131

Product Information

• Purity: 95%