1-[4-fluoro-3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 6674
• Molecular Formular: C9H6F4O
• Molecular Mass: 206.1369528
• Monoisotopic Mass: 206.03547769
• SMILES: c1c(c(cc(c1)C(=O)C)C(F)(F)F)F
• Canonical SMILES: CC(=O)c1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C9H6F4O/c1-5(14)6-2-3-8(10)7(4-6)9(11,12)13/h2-4H,1H3
• InChIKey: SYFHRXQPXHETEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-fluoro-3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone
• Synonyms: 4'-Fluoro-3'-(trifluoromethyl)acetophenone; 4'-Fluoro-3'-(trifluoromethyl)acetophenone; 4'-Fluoro-3'-trifluoromethylacetophenone; 1-[4-Fluoro-3-(trifluoromethyl)phenyl]ethan-1-one; 5-Acetyl-2-fluorobenzotrifluoride; 4'-Fluoro-3'-(trifluoromethyl)acetophenone 97%; 1-(4-Fluoro-3-(trifluoroMethyl)phenyl)ethanone; 4'-氟-3'-(三氟甲基)苯乙酮

Database IDs

• CAS Number: 208173-24-4
• MDL Number: MFCD00061252
• PubChem SID: 160969981
• PubChem CID: 605678

CALCULATED PROPERTIES

• Acid pKa: 16.026583
• 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: 15.144152 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 74°C
• Density: 1.36
• Refractive Index: 1.454; 1.4540

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%; 98%