1-(2-chloro-6-fluorophenyl)propan-1-one

• ChemBase ID: 240412
• Molecular Formular: C9H8ClFO
• Molecular Mass: 186.6106232
• Monoisotopic Mass: 186.02477078
• SMILES: c1(C(=O)CC)c(F)cccc1Cl
• Canonical SMILES: CCC(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C9H8ClFO/c1-2-8(12)9-6(10)4-3-5-7(9)11/h3-5H,2H2,1H3
• InChIKey: HTMBPXWVGGBDTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-6-fluorophenyl)propan-1-one
• IUPAC Traditional name: 1-(2-chloro-6-fluorophenyl)propan-1-one
• Synonyms: 1-(2-chloro-6-fluorophenyl)propan-1-one

Database IDs

• MDL Number: MFCD13194250
• PubChem SID: 164296322
• PubChem CID: 57790005

CALCULATED PROPERTIES

• Acid pKa: 15.392489
• 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: 17.507086 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.358

Product Information

• Purity: 95%