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

• ChemBase ID: 292022
• Molecular Formular: C9H8ClFO
• Molecular Mass: 186.6106232
• Monoisotopic Mass: 186.02477078
• SMILES: O=C(c1ccccc1F)CCCl
• Canonical SMILES: ClCCC(=O)c1ccccc1F
• InChI: InChI=1S/C9H8ClFO/c10-6-5-9(12)7-3-1-2-4-8(7)11/h1-4H,5-6H2
• InChIKey: WCNSDVGUYXGZDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 898767-04-9
• MDL Number: MFCD07699515
• PubChem SID: 180677553
• PubChem CID: 19980629

CALCULATED PROPERTIES

• Acid pKa: 14.591266
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4479518
• LogD (pH = 7.4): 2.4479518
• Log P: 2.4479518
• Molar Refractivity: 46.1298 cm^3
• Polarizability: 17.444397 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%