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

• ChemBase ID: 235308
• Molecular Formular: C9H8ClFO
• Molecular Mass: 186.6106232
• Monoisotopic Mass: 186.02477078
• SMILES: c1(cc(c(cc1)F)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C9H8ClFO/c1-6-4-7(9(12)5-10)2-3-8(6)11/h2-4H,5H2,1H3
• InChIKey: PFEAIJCKSONGBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00129465
• PubChem SID: 164291218
• PubChem CID: 39104269

CALCULATED PROPERTIES

• Acid pKa: 15.451653
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7243605
• LogD (pH = 7.4): 2.7243605
• Log P: 2.7243605
• Molar Refractivity: 46.4716 cm^3
• Polarizability: 17.37299 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33 - 35°C
• Hydrophobicity(logP): 2.412

Product Information

• Purity: 95%