1-chloro-3-(2-fluorophenyl)propan-2-one

• ChemBase ID: 257759
• Molecular Formular: C9H8ClFO
• Molecular Mass: 186.6106232
• Monoisotopic Mass: 186.02477078
• SMILES: c1(CC(=O)CCl)c(F)cccc1
• Canonical SMILES: ClCC(=O)Cc1ccccc1F
• InChI: InChI=1S/C9H8ClFO/c10-6-8(12)5-7-3-1-2-4-9(7)11/h1-4H,5-6H2
• InChIKey: NKXOUJLSAVDXQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(2-fluorophenyl)propan-2-one
• IUPAC Traditional name: 1-chloro-3-(2-fluorophenyl)propan-2-one
• Synonyms: 1-chloro-3-(2-fluorophenyl)acetone

Database IDs

• MDL Number: MFCD09940158
• PubChem SID: 164313669
• PubChem CID: 20076856

CALCULATED PROPERTIES

• Acid pKa: 12.766193
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6206653
• LogD (pH = 7.4): 2.6206634
• Log P: 2.6206653
• Molar Refractivity: 45.8863 cm^3
• Polarizability: 17.462461 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 1.686

Product Information

• Purity: 95%