1-(2-chloro-6-methylphenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 813107
• Molecular Formular: C9H6ClF3O
• Molecular Mass: 222.5915496
• Monoisotopic Mass: 222.00592715
• SMILES: C(=O)(C(F)(F)F)c1c(cccc1C)Cl
• Canonical SMILES: Cc1cccc(c1C(=O)C(F)(F)F)Cl
• InChI: InChI=1S/C9H6ClF3O/c1-5-3-2-4-6(10)7(5)8(14)9(11,12)13/h2-4H,1H3
• InChIKey: ZSDGGHKYFJYEOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-6-methylphenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(2-chloro-6-methylphenyl)-2,2,2-trifluoroethanone
• Synonyms: 1-(2-CHLORO-6-METHYL-PHENYL)-2,2,2-TRIFLUORO-ETHANONE

Database IDs

• CAS Number: 886371-29-5

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: 17.200031 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%