Description

5-(Trifluoromethylsulfonyloxy)-m-xylene (CAS No. 219667-41-1) is a high-purity organic compound with the molecular formula C₉H₉F₃O₃S and IUPAC name (3,5-dimethylphenyl) trifluoromethanesulfonate. This specialized reagent is widely used in synthetic organic chemistry, particularly as a versatile triflate ester intermediate for nucleophilic substitution reactions, cross-coupling reactions, and as a precursor in pharmaceutical and agrochemical synthesis. The compound features a reactive trifluoromethanesulfonate (triflate) group attached to a 3,5-dimethylphenyl moiety, making it valuable for introducing the dimethylphenyl group into complex molecular architectures. Our product is rigorously tested to ensure >98% purity (HPLC/GC) and is supplied in sealed, light-resistant containers under inert atmosphere to maintain stability. Suitable for use in Suzuki, Heck, and other palladium-catalyzed coupling reactions.

Properties

• CAS Number: 219667-41-1
• Complexity: 321
• IUPAC Name: (3,5-dimethylphenyl) trifluoromethanesulfonate
• InChI: InChI=1S/C9H9F3O3S/c1-6-3-7(2)5-8(4-6)15-16(13,14)9(10,11)12/h3-5H,1-2H3
• InChI Key: AKQLMFGQYJCFAN-UHFFFAOYSA-N
• Exact Mass: 254.02244980
• Molecular Formula: C9H9F3O3S
• Molecular Weight: 254.23
• SMILES: CC1=CC(=CC(=C1)OS(=O)(=O)C(F)(F)F)C
• Topological: 51.8
• Monoisotopic Mass: 254.02244980
• Synonyms: 3,5-Dimethylphenyl trifluoromethanesulfonate, 219667-41-1, 5-(Trifluoromethylsulfonyloxy)-m-xylene, SCHEMBL4430441, trifluoro-methanesulfonic acid 3,5-dimethyl-phenyl ester

Application

5-(Trifluoromethylsulfonyloxy)-m-xylene serves as a key building block in pharmaceutical intermediates and fine chemical synthesis. The triflate group acts as an excellent leaving group in palladium-catalyzed cross-coupling reactions. Researchers utilize this compound to introduce the 3,5-dimethylphenyl moiety into complex molecules during drug discovery programs. It also finds application in materials science for modifying aromatic systems in advanced polymers. The electron-withdrawing triflate group enhances reactivity in nucleophilic aromatic substitution reactions.

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