1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 95046
• Molecular Formular: C9H6ClF3O
• Molecular Mass: 222.5915496
• Monoisotopic Mass: 222.00592715
• SMILES: O=C(c1c(cc(cc1)Cl)C)C(F)(F)F
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C(F)(F)F
• InChI: InChI=1S/C9H6ClF3O/c1-5-4-6(10)2-3-7(5)8(14)9(11,12)13/h2-4H,1H3
• InChIKey: SJBSFYVEKYGCAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethanone
• Synonyms: 1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethanone; 4'-Chloro-2'-methyl-2,2,2-trifluoroacetophenone 97%

Database IDs

• MDL Number: MFCD06201807
• PubChem SID: 162081697
• PubChem CID: 2757718

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.780688
• LogD (pH = 7.4): 3.780688
• Log P: 3.780688
• Molar Refractivity: 47.317 cm^3
• Polarizability: 17.189245 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true