Description

(2,4-Dimethylphenyl) trifluoromethanesulfonate (CAS No. 87241-52-9) is a high-purity organosulfur compound with the molecular formula C₉H₉F₃O₃S. This specialty chemical is widely utilized as a versatile reagent in organic synthesis, particularly in cross-coupling reactions and as a triflate ester intermediate. Its robust triflyl (SO₂CF₃) group enhances reactivity in electrophilic substitutions and catalytic processes. Supplied as a clear to pale-yellow liquid, it is rigorously tested for purity (typically ≥95% by GC) and stored under inert conditions to ensure stability. Ideal for pharmaceutical, agrochemical, and materials science research, this compound is packaged in amber glass vials with tamper-proof seals to guarantee integrity.

Properties

• CAS Number: 87241-52-9
• Complexity: 331
• IUPAC Name: (2,4-dimethylphenyl) trifluoromethanesulfonate
• InChI: InChI=1S/C9H9F3O3S/c1-6-3-4-8(7(2)5-6)15-16(13,14)9(10,11)12/h3-5H,1-2H3
• InChI Key: RGBQZJSCYJWVMU-UHFFFAOYSA-N
• Exact Mass: 254.02244980
• Molecular Formula: C9H9F3O3S
• Molecular Weight: 254.23
• SMILES: CC1=CC(=C(C=C1)OS(=O)(=O)C(F)(F)F)C
• Topological: 51.8
• Monoisotopic Mass: 254.02244980
• Synonyms: 87241-52-9, Methanesulfonic acid, trifluoro-, 2,4-dimethylphenyl ester, DTXSID00473795, DTXCID80424609, 2,4-dimethylphenyl trifluoromethanesulfonate, (2,4-dimethylphenyl) trifluoromethanesulfonate, starbld0032576, SCHEMBL2989290, RGBQZJSCYJWVMU-UHFFFAOYSA-N, HS-6114

Application

This triflate ester is a key electrophile in Pd-catalyzed Suzuki-Miyaura and Stille cross-coupling reactions for constructing biaryl scaffolds. It serves as a precursor in synthesizing liquid crystals and thermally stable polymers due to its electron-withdrawing triflyl group. Researchers also employ it in photoaffinity labeling studies and as a leaving group in nucleophilic aromatic substitutions.

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