2,2,2-trifluoro-1-(4-methoxy-2-methylphenyl)ethan-1-one

• ChemBase ID: 812712
• Molecular Formular: C10H9F3O2
• Molecular Mass: 218.1724696
• Monoisotopic Mass: 218.05546419
• SMILES: C(C(=O)c1c(cc(cc1)OC)C)(F)(F)F
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C(F)(F)F
• InChI: InChI=1S/C10H9F3O2/c1-6-5-7(15-2)3-4-8(6)9(14)10(11,12)13/h3-5H,1-2H3
• InChIKey: WXOOQBPXUNZARD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(4-methoxy-2-methylphenyl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(4-methoxy-2-methylphenyl)ethanone
• Synonyms: 4'-METHOXY-2'-METHYL-2,2,2-TRIFLUOROACETOPHENONE

Database IDs

• CAS Number: 845823-11-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0189722
• LogD (pH = 7.4): 3.0189722
• Log P: 3.0189722
• Molar Refractivity: 48.9754 cm^3
• Polarizability: 17.75253 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%