Description

2-Isopropyl-5-methylphenyl trifluoromethanesulfonate (CAS No. 256637-50-0) is a high-purity triflate ester derivative, widely utilized in organic synthesis and pharmaceutical research. With the molecular formula C₁₁H₁₃F₃O₃S, this compound is an essential reagent for introducing the trifluoromethanesulfonyl (triflyl) group into aromatic systems, enabling advanced functionalization and cross-coupling reactions. Its IUPAC name, (5-methyl-2-propan-2-ylphenyl) trifluoromethanesulfonate, reflects its precise structural configuration, ensuring reproducibility in research applications. This product is rigorously tested for purity and stability, making it ideal for demanding synthetic workflows, including palladium-catalyzed transformations and electrophilic aromatic substitutions. Packaged under inert conditions to maintain integrity, it is a must-have for chemists working in medicinal chemistry, material science, and catalysis.

Properties

• CAS Number: 256637-50-0
• Complexity: 370
• IUPAC Name: (2-isopropyl-5-methyl-phenyl) trifluoromethanesulfonate
• InChI: InChI=1S/C11H13F3O3S/c1-7(2)9-5-4-8(3)6-10(9)17-18(15,16)11(12,13)14/h4-7H,1-3H3
• InChI Key: XYLSVYLYBHXUPN-UHFFFAOYSA-N
• Exact Mass: 282.05374993
• Molecular Formula: C11H13F3O3S
• Molecular Weight: 282.28
• SMILES: CC1=CC(=C(C=C1)C(C)C)OS(=O)(=O)C(F)(F)F
• Topological: 51.8
• Monoisotopic Mass: 282.05374993
• Synonyms: 2-isopropyl-5-methylphenyl trifluoromethanesulfonate, 256637-50-0, thymil triflate, SCHEMBL3099031, E79805, 2-Isopropyl-5-methylphenyltrifluoromethanesulfonate, (5-methyl-2-propan-2-ylphenyl) trifluoromethanesulfonate

Application

2-Isopropyl-5-methylphenyl trifluoromethanesulfonate serves as a versatile triflylating agent in organic synthesis, particularly for activating aromatic substrates in cross-coupling reactions such as Suzuki-Miyaura and Heck couplings. Its electron-withdrawing triflate group enhances reactivity in nucleophilic substitution and metal-catalyzed transformations, making it valuable in pharmaceutical intermediate synthesis. Researchers also employ it as a precursor for generating sterically hindered aryl electrophiles in asymmetric catalysis and ligand design.

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