1-(2,5-dimethylphenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 813452
• Molecular Formular: C10H9F3O
• Molecular Mass: 202.1730696
• Monoisotopic Mass: 202.06054957
• SMILES: C(=O)(C(F)(F)F)c1c(ccc(c1)C)C
• Canonical SMILES: O=C(C(F)(F)F)c1cc(C)ccc1C
• InChI: InChI=1S/C10H9F3O/c1-6-3-4-7(2)8(5-6)9(14)10(11,12)13/h3-5H,1-2H3
• InChIKey: BFBOWVWCPWSAGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethylphenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(2,5-dimethylphenyl)-2,2,2-trifluoroethanone
• Synonyms: 1-(2,5-DIMETHYL-PHENYL)-2,2,2-TRIFLUORO-ETHANONE

Database IDs

• CAS Number: 181828-02-4

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: 16.915722 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%