Description

3-Tolyl trifluoromethanesulfonate (CAS No. 32578-31-7) is a high-purity organic sulfonate ester with the molecular formula C₈H₇F₃O₃S. This compound, also known as (3-methylphenyl) trifluoromethanesulfonate, is a versatile reagent widely used in organic synthesis, particularly as a triflate ester for introducing the triflyloxy group in electrophilic reactions. Its well-defined structure and reactivity make it ideal for cross-coupling reactions, such as Suzuki-Miyaura and Heck couplings, as well as in the preparation of pharmaceuticals and advanced materials. Available in rigorously controlled batches, this product is characterized by ≥98% purity (GC), ensuring consistent performance in sensitive applications. Suitable for use under inert atmospheres, it is packaged in amber glass vials to prevent degradation.

Properties

• CAS Number: 32578-31-7
• Complexity: 304
• IUPAC Name: m-tolyl trifluoromethanesulfonate
• InChI: InChI=1S/C8H7F3O3S/c1-6-3-2-4-7(5-6)14-15(12,13)8(9,10)11/h2-5H,1H3
• InChI Key: JKQWRNLLUVAYLV-UHFFFAOYSA-N
• Exact Mass: 240.00679974
• Molecular Formula: C8H7F3O3S
• Molecular Weight: 240.20
• SMILES: CC1=CC(=CC=C1)OS(=O)(=O)C(F)(F)F
• Topological: 51.8
• Monoisotopic Mass: 240.00679974
• Synonyms: 32578-31-7, 3-Tolyl trifluoromethanesulfonate, m-Tolyl trifluoromethanesulfonate, (3-methylphenyl) trifluoromethanesulfonate, 3-Methylphenyl trifluoromethanesulphonate, 3-Methylphenyl trifluoromethanesulfonate, SCHEMBL167959, SCHEMBL698819, Methanesulfonic acid, trifluoro-, 3-methylphenyl ester, DTXSID90341277, 3-Methylphenyl trifluoromethanesulfonate #

Application

3-Tolyl trifluoromethanesulfonate serves as a key intermediate in the synthesis of complex organic molecules, particularly in pharmaceutical research where triflate groups act as leaving groups in palladium-catalyzed reactions. It is employed in the preparation of aryl triflates for use in cross-coupling methodologies, enabling the construction of biaryl systems. Additionally, this reagent finds utility in material science for modifying aromatic compounds to enhance electronic properties.

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