Description

Methyl 3-trifluoromethanesulfonyloxybenzoate (CAS No. 107658-28-6) is a high-purity, synthetic organic compound with the molecular formula C₉H₇F₃O₅S. This specialized reagent features a benzoate ester core functionalized with a trifluoromethanesulfonyloxy (triflate) group at the meta position, making it a valuable intermediate in organic synthesis and pharmaceutical research. The triflate group is a highly reactive leaving group, enabling efficient nucleophilic substitution reactions, cross-coupling reactions, and other transformations. With a molecular weight of 284.21 g/mol, this compound is supplied as a crystalline solid or solution, ensuring optimal handling and storage conditions for laboratory use. Ideal for researchers in medicinal chemistry, material science, and catalysis, this product is rigorously tested for purity (typically ≥95% by HPLC or GC analysis) and consistency, meeting the stringent demands of modern scientific applications.

Properties

• CAS Number: 107658-28-6
• Complexity: 397
• IUPAC Name: methyl 3-(trifluoromethylsulfonyloxy)benzoate
• InChI: InChI=1S/C9H7F3O5S/c1-16-8(13)6-3-2-4-7(5-6)17-18(14,15)9(10,11)12/h2-5H,1H3
• InChI Key: ZGKHBLPNRNFBAW-UHFFFAOYSA-N
• Exact Mass: 283.99662898
• Molecular Formula: C9H7F3O5S
• Molecular Weight: 284.21
• SMILES: COC(=O)C1=CC(=CC=C1)OS(=O)(=O)C(F)(F)F
• Topological: 78.1
• Monoisotopic Mass: 283.99662898
• Synonyms: methyl 3-trifluoromethanesulfonyloxybenzoate, 107658-28-6, SCHEMBL1050436, DTXSID10448176, methyl 3-trifluoromethane-sulfonyloxybenzoate, Methyl 3-{[(trifluoromethyl)sulfonyl]oxy}benzoate, 3-Trifluoromethanesulfonyloxy-benzoic acid methyl ester

Application

Methyl 3-trifluoromethanesulfonyloxybenzoate is widely utilized as a versatile building block in organic synthesis, particularly in palladium-catalyzed cross-coupling reactions such as Suzuki, Stille, and Negishi couplings. Its triflate group serves as an excellent electrophile for introducing aromatic moieties into complex molecular architectures. This compound is also employed in the synthesis of pharmaceuticals, agrochemicals, and advanced materials due to its ability to facilitate C-C and C-heteroatom bond formation. Researchers value its stability and reactivity in designing novel compounds with tailored properties.

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