1-[2-chloro-4-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 289778
• Molecular Formular: C9H6ClF3O
• Molecular Mass: 222.5915496
• Monoisotopic Mass: 222.00592715
• SMILES: CC(=O)c1ccc(C(F)(F)F)cc1Cl
• Canonical SMILES: CC(=O)c1ccc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C9H6ClF3O/c1-5(14)7-3-2-6(4-8(7)10)9(11,12)13/h2-4H,1H3
• InChIKey: ZZDCFXOSOMAPMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-chloro-4-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-chloro-4-(trifluoromethyl)phenyl]ethanone
• Synonyms: 1-(2-Chloro-4-(trifluoromethyl)phenyl)ethanone

Database IDs

• CAS Number: 129322-81-2
• MDL Number: MFCD13194254
• PubChem SID: 180675309
• PubChem CID: 14793275

CALCULATED PROPERTIES

• Acid pKa: 15.564152
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0127864
• LogD (pH = 7.4): 3.0127864
• Log P: 3.0127864
• Molar Refractivity: 47.2393 cm^3
• Polarizability: 17.253517 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%