1-(3-chloro-5-fluorophenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 813094
• Molecular Formular: C8H3ClF4O
• Molecular Mass: 226.5554328
• Monoisotopic Mass: 225.98085528
• SMILES: C(C(=O)c1cc(cc(c1)F)Cl)(F)(F)F
• Canonical SMILES: Fc1cc(Cl)cc(c1)C(=O)C(F)(F)F
• InChI: InChI=1S/C8H3ClF4O/c9-5-1-4(2-6(10)3-5)7(14)8(11,12)13/h1-3H
• InChIKey: TXTHWHNRQBDOSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-5-fluorophenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(3-chloro-5-fluorophenyl)-2,2,2-trifluoroethanone
• Synonyms: 3'-CHLORO-2,2,2,5'-TETRAFLUOROACETOPHENONE

Database IDs

• CAS Number: 845823-07-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4099686
• LogD (pH = 7.4): 3.4099686
• Log P: 3.4099686
• Molar Refractivity: 42.4922 cm^3
• Polarizability: 15.414338 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%