2,2,2-trifluoro-1-(3-fluoro-2-methylphenyl)ethan-1-one

• ChemBase ID: 813464
• Molecular Formular: C9H6F4O
• Molecular Mass: 206.1369528
• Monoisotopic Mass: 206.03547769
• SMILES: C(C(=O)c1c(c(ccc1)F)C)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1cccc(c1C)F
• InChI: InChI=1S/C9H6F4O/c1-5-6(3-2-4-7(5)10)8(14)9(11,12)13/h2-4H,1H3
• InChIKey: QBNUSHRAWRQVIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(3-fluoro-2-methylphenyl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(3-fluoro-2-methylphenyl)ethanone
• Synonyms: 2'-METHYL-2,2,2,3'-TETRAFLUOROACETOPHENONE

Database IDs

• CAS Number: 886370-05-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3193452
• LogD (pH = 7.4): 3.3193452
• Log P: 3.3193452
• Molar Refractivity: 42.7286 cm^3
• Polarizability: 15.093107 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%