1-(3-chloro-4-fluorophenyl)propan-1-one

• ChemBase ID: 100027
• Molecular Formular: C9H8ClFO
• Molecular Mass: 186.6106232
• Monoisotopic Mass: 186.02477078
• SMILES: Fc1ccc(cc1Cl)C(=O)CC
• Canonical SMILES: CCC(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C9H8ClFO/c1-2-9(12)6-3-4-8(11)7(10)5-6/h3-5H,2H2,1H3
• InChIKey: LHPIDZXCWYJUDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-fluorophenyl)propan-1-one
• IUPAC Traditional name: 1-(3-chloro-4-fluorophenyl)propan-1-one
• Synonyms: 3'-Chloro-4'-fluoropropiophenone

Database IDs

• MDL Number: MFCD00143013
• PubChem SID: 162086484
• PubChem CID: 2773738

CALCULATED PROPERTIES

• Acid pKa: 16.61421
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9781759
• LogD (pH = 7.4): 2.9781759
• Log P: 2.9781759
• Molar Refractivity: 46.1089 cm^3
• Polarizability: 17.514519 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant