1-[2,3-difluoro-4-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 96835
• Molecular Formular: C9H5F5O
• Molecular Mass: 224.127416
• Monoisotopic Mass: 224.02605588
• SMILES: O=C(c1c(c(c(cc1)C(F)(F)F)F)F)C
• Canonical SMILES: CC(=O)c1ccc(c(c1F)F)C(F)(F)F
• InChI: InChI=1S/C9H5F5O/c1-4(15)5-2-3-6(9(12,13)14)8(11)7(5)10/h2-3H,1H3
• InChIKey: RRICBVAPDZGCHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,3-difluoro-4-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2,3-difluoro-4-(trifluoromethyl)phenyl]ethanone
• Synonyms: 1-[2,3-Difluoro-4-(trifluoromethyl)phenyl]ethan-1-one; 2',3'-Difluoro-4'-(trifluoromethyl)acetophenone 98%

Database IDs

• PubChem SID: 162104957
• PubChem CID: 45933622

CALCULATED PROPERTIES

• Acid pKa: 15.035108
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6941457
• LogD (pH = 7.4): 2.6941457
• Log P: 2.6941457
• Molar Refractivity: 42.8673 cm^3
• Polarizability: 15.095758 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant