1-(3,5-difluorophenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 98095
• Molecular Formular: C8H3F5O
• Molecular Mass: 210.100836
• Monoisotopic Mass: 210.01040582
• SMILES: O=C(c1cc(cc(c1)F)F)C(F)(F)F
• Canonical SMILES: Fc1cc(F)cc(c1)C(=O)C(F)(F)F
• InChI: InChI=1S/C8H3F5O/c9-5-1-4(2-6(10)3-5)7(14)8(11,12)13/h1-3H
• InChIKey: VPJBBHOADBTNFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-difluorophenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(3,5-difluorophenyl)-2,2,2-trifluoroethanone
• Synonyms: 1-(3,5-Difluorophenyl)-2,2,2-trifluoroethanone; 2,2,2,3',5'-Pentafluoroacetophenone

Database IDs

• CAS Number: 845823-12-3
• MDL Number: MFCD01319993
• PubChem SID: 162084559
• PubChem CID: 2760288

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9486258
• LogD (pH = 7.4): 2.9486258
• Log P: 2.9486258
• Molar Refractivity: 37.9038 cm^3
• Polarizability: 13.370401 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%