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

• ChemBase ID: 6653
• Molecular Formular: C9H6F4O
• Molecular Mass: 206.1369528
• Monoisotopic Mass: 206.03547769
• SMILES: c1c(cc(c(c1)C(=O)C)C(F)(F)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(F)(F)F)C(=O)C
• InChI: InChI=1S/C9H6F4O/c1-5(14)7-3-2-6(10)4-8(7)9(11,12)13/h2-4H,1H3
• InChIKey: WBCCAINPZLAKRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-fluoro-2-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-fluoro-2-(trifluoromethyl)phenyl]ethanone
• Synonyms: 4'-Fluoro-2'-(trifluoromethyl)acetophenone; 4-fluoro-2-trifluoromethylacetophenone; 4'-Fluoro-2'-(trifluoromethyl)acetophenone; 1-(4-Fluoro-2-(trifluoroMethyl)phenyl)ethanone; 1-[4-Fluoro-2-(trifluoromethyl)phenyl]ethan-1-one; 2-Acetyl-5-fluorobenzotrifluoride; 4'-Fluoro-2'-(trifluoromethyl)acetophenone 98%; 4-氟-2-三氟甲基苯乙酮

Database IDs

• CAS Number: 208173-21-1
• MDL Number: MFCD00061251
• Beilstein Number: 7637196
• PubChem SID: 160969960
• PubChem CID: 2737535

CALCULATED PROPERTIES

• Acid pKa: 15.622892
• 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: 15.14549 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4475; 1.4490

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%