Description

Methanesulfonic acid, trifluoro-, 2-(1-oxopropyl)phenyl ester (CAS No. 646522-74-9) is a high-purity specialty chemical with the molecular formula C₁₀H₉F₃O₄S. This compound, also known by its IUPAC name (2-propanoylphenyl) trifluoromethanesulfonate, is a versatile reagent designed for advanced organic synthesis and pharmaceutical research. Its unique trifluoromethanesulfonate (triflate) ester group makes it an excellent leaving group in nucleophilic substitution reactions, while the propanoylphenyl moiety offers additional reactivity for cross-coupling and functionalization. Ideal for Suzuki-Miyaura, Heck, and Buchwald-Hartwig reactions, this compound is rigorously tested for consistency and purity (typically ≥95% by HPLC/GC). Supplied in amber glass vials under inert atmosphere to ensure stability, it is a critical tool for medicinal chemists and material scientists exploring novel fluorinated architectures.

Properties

• CAS Number: 646522-74-9
• Complexity: 396
• IUPAC Name: (2-propanoylphenyl) trifluoromethanesulfonate
• InChI: InChI=1S/C10H9F3O4S/c1-2-8(14)7-5-3-4-6-9(7)17-18(15,16)10(11,12)13/h3-6H,2H2,1H3
• InChI Key: ZGLRFEATIYLONZ-UHFFFAOYSA-N
• Exact Mass: 282.01736442
• Molecular Formula: C10H9F3O4S
• Molecular Weight: 282.24
• SMILES: CCC(=O)C1=CC=CC=C1OS(=O)(=O)C(F)(F)F
• Topological: 68.8
• Monoisotopic Mass: 282.01736442
• Synonyms: Methanesulfonic acid, trifluoro-, 2-(1-oxopropyl)phenyl ester, 646522-74-9, SCHEMBL14065615, DTXSID60466264, ZGLRFEATIYLONZ-UHFFFAOYSA-N

Application

This triflate ester is widely used as an electrophilic coupling partner in palladium-catalyzed cross-coupling reactions to construct biaryl systems. It serves as a precursor for synthesizing fluorinated pharmaceutical intermediates due to the enhanced metabolic stability imparted by the trifluoromethyl group. Researchers also employ it in polymer chemistry to introduce aromatic ketone functionalities into backbone structures.

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