1-(3,4-dimethylphenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 813454
• Molecular Formular: C10H9F3O
• Molecular Mass: 202.1730696
• Monoisotopic Mass: 202.06054957
• SMILES: C(C(=O)c1cc(c(cc1)C)C)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1ccc(c(c1)C)C
• InChI: InChI=1S/C10H9F3O/c1-6-3-4-8(5-7(6)2)9(14)10(11,12)13/h3-5H,1-2H3
• InChIKey: AJVJGZSCQYMMDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethylphenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(3,4-dimethylphenyl)-2,2,2-trifluoroethanone
• Synonyms: 3',4'-DIMETHYL-2,2,2-TRIFLUOROACETOPHENONE

Database IDs

• CAS Number: 75833-26-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6900647
• LogD (pH = 7.4): 3.6900647
• Log P: 3.6900647
• Molar Refractivity: 47.5534 cm^3
• Polarizability: 16.915165 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%