1-(2-ethylphenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 813095
• Molecular Formular: C10H9F3O
• Molecular Mass: 202.1730696
• Monoisotopic Mass: 202.06054957
• SMILES: C(C(=O)c1c(cccc1)CC)(F)(F)F
• Canonical SMILES: CCc1ccccc1C(=O)C(F)(F)F
• InChI: InChI=1S/C10H9F3O/c1-2-7-5-3-4-6-8(7)9(14)10(11,12)13/h3-6H,2H2,1H3
• InChIKey: SQJPNNHULDCRPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethylphenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(2-ethylphenyl)-2,2,2-trifluoroethanone
• Synonyms: 2'-ETHYL-2,2,2-TRIFLUOROACETOPHENONE

Database IDs

• CAS Number: 204439-99-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.621212
• LogD (pH = 7.4): 3.621212
• Log P: 3.621212
• Molar Refractivity: 47.1132 cm^3
• Polarizability: 16.983929 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%