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

• ChemBase ID: 100660
• Molecular Formular: C9H8ClFO
• Molecular Mass: 186.6106232
• Monoisotopic Mass: 186.02477078
• SMILES: O=C(Cc1c(cccc1F)Cl)C
• Canonical SMILES: CC(=O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C9H8ClFO/c1-6(12)5-7-8(10)3-2-4-9(7)11/h2-4H,5H2,1H3
• InChIKey: HLPLFUDXBAYJTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-6-fluorophenyl)propan-2-one
• IUPAC Traditional name: 1-(2-chloro-6-fluorophenyl)propan-2-one
• Synonyms: 2-Chloro-6-fluorophenylacetone 96%

Database IDs

• CAS Number: 93839-16-8
• MDL Number: MFCD00055253
• PubChem SID: 162087751
• PubChem CID: 2734095

CALCULATED PROPERTIES

• Acid pKa: 12.875798
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6873662
• LogD (pH = 7.4): 2.6873648
• Log P: 2.6873662
• Molar Refractivity: 45.9379 cm^3
• Polarizability: 17.51127 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant