1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 296673
• Molecular Formular: C10H5F7O
• Molecular Mass: 274.1349224
• Monoisotopic Mass: 274.02286232
• SMILES: CC(=O)c1c(cc(cc1F)C(F)(F)F)C(F)(F)F
• Canonical SMILES: CC(=O)c1c(F)cc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H5F7O/c1-4(18)8-6(10(15,16)17)2-5(3-7(8)11)9(12,13)14/h2-3H,1H3
• InChIKey: LZFMZERKIQUOIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethanone
• Synonyms: 2'-Fluoro-4',6'-bis(trifluoromethyl)acetophenone, JRD; 2'-氟-4',6'-双(三氟甲基)苯乙酮, JRD

Database IDs

• MDL Number: MFCD09258676
• PubChem SID: 180682204
• PubChem CID: 46737588

CALCULATED PROPERTIES

• Acid pKa: 14.724041
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4292922
• LogD (pH = 7.4): 3.4292922
• Log P: 3.4292922
• Molar Refractivity: 48.6246 cm^3
• Polarizability: 16.894371 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%