1-[5-fluoro-2-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 99821
• Molecular Formular: C9H6F4O
• Molecular Mass: 206.1369528
• Monoisotopic Mass: 206.03547769
• SMILES: O=C(c1c(ccc(c1)F)C(F)(F)F)C
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C)C(F)(F)F
• InChI: InChI=1S/C9H6F4O/c1-5(14)7-4-6(10)2-3-8(7)9(11,12)13/h2-4H,1H3
• InChIKey: USFYRRQTKUSMNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-fluoro-2-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[5-fluoro-2-(trifluoromethyl)phenyl]ethanone
• Synonyms: 5'-Fluoro-2'-(trifluoromethyl)acetophenone 98%; 5'-Fluoro-2'-(trifluoromethyl)acetophenone; 5'-氟-2'-(三氟甲基)苯乙酮, JRD

Database IDs

• MDL Number: MFCD00236274
• PubChem SID: 162086068
• PubChem CID: 2774766

CALCULATED PROPERTIES

• Acid pKa: 15.333141
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5514438
• LogD (pH = 7.4): 2.5514438
• Log P: 2.5514438
• Molar Refractivity: 42.6509 cm^3
• Polarizability: 15.146122 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4462

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%