3-(2-chlorophenyl)-1,1,1-trifluoropropan-2-one

• ChemBase ID: 96466
• Molecular Formular: C9H6ClF3O
• Molecular Mass: 222.5915496
• Monoisotopic Mass: 222.00592715
• SMILES: O=C(C(F)(F)F)Cc1ccccc1Cl
• Canonical SMILES: O=C(C(F)(F)F)Cc1ccccc1Cl
• InChI: InChI=1S/C9H6ClF3O/c10-7-4-2-1-3-6(7)5-8(14)9(11,12)13/h1-4H,5H2
• InChIKey: HTVFTIRDIQLOTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-1,1,1-trifluoropropan-2-one
• IUPAC Traditional name: 3-(2-chlorophenyl)-1,1,1-trifluoropropan-2-one
• Synonyms: 3-(2-chlorophenyl)-1,1,1-trifluoroacetone

Database IDs

• CAS Number: 150322-79-5
• MDL Number: MFCD00098426
• PubChem SID: 162083115
• PubChem CID: 2781549

CALCULATED PROPERTIES

• Acid pKa: 8.11028
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6759295
• LogD (pH = 7.4): 3.5997317
• Log P: 3.676993
• Molar Refractivity: 46.7317 cm^3
• Polarizability: 17.27271 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH