2-chloro-1-(3,4-difluorophenyl)propan-1-one

• ChemBase ID: 231823
• Molecular Formular: C9H7ClF2O
• Molecular Mass: 204.6010864
• Monoisotopic Mass: 204.01534896
• SMILES: c1(C(=O)C(Cl)C)cc(c(cc1)F)F
• Canonical SMILES: CC(C(=O)c1ccc(c(c1)F)F)Cl
• InChI: InChI=1S/C9H7ClF2O/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5H,1H3
• InChIKey: JKODLKJWJRDZCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(3,4-difluorophenyl)propan-1-one
• IUPAC Traditional name: 2-chloro-1-(3,4-difluorophenyl)propan-1-one
• Synonyms: 2-Chloro-1-(3,4-difluoro-phenyl)-propan-1-one

Database IDs

• MDL Number: MFCD04610455
• PubChem SID: 164287733
• PubChem CID: 4665707

CALCULATED PROPERTIES

• Acid pKa: 15.584278
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9224052
• LogD (pH = 7.4): 2.9224052
• Log P: 2.9224052
• Molar Refractivity: 46.1407 cm^3
• Polarizability: 17.247665 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30 - 32°C
• Hydrophobicity(logP): 2.541

Product Information

• Purity: 95%