1-chloro-1-(4-fluorophenyl)propan-2-one

• ChemBase ID: 239374
• Molecular Formular: C9H8ClFO
• Molecular Mass: 186.6106232
• Monoisotopic Mass: 186.02477078
• SMILES: C(C(=O)C)(c1ccc(cc1)F)Cl
• Canonical SMILES: ClC(c1ccc(cc1)F)C(=O)C
• InChI: InChI=1S/C9H8ClFO/c1-6(12)9(10)7-2-4-8(11)5-3-7/h2-5,9H,1H3
• InChIKey: VRBNVDPZTSCHLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-1-(4-fluorophenyl)propan-2-one
• IUPAC Traditional name: 1-chloro-1-(4-fluorophenyl)propan-2-one
• Synonyms: 1-chloro-1-(4-fluorophenyl)propan-2-one

Database IDs

• MDL Number: MFCD11935096
• PubChem SID: 164295284
• PubChem CID: 18409485

CALCULATED PROPERTIES

• Acid pKa: 14.4999895
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.722755
• LogD (pH = 7.4): 2.722755
• Log P: 2.722755
• Molar Refractivity: 45.5223 cm^3
• Polarizability: 17.462412 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.886

Product Information

• Purity: 95%