Description

4-Methylphenyl trifluoromethanesulphonate (CAS: 29540-83-8) is a high-purity organic sulfonate ester widely utilized in advanced synthetic chemistry and pharmaceutical research. This compound, with the molecular formula C₈H₇F₃O₃S, serves as a versatile triflating reagent, enabling the introduction of the trifluoromethanesulfonyl (triflate) group into aromatic systems. Its exceptional reactivity makes it invaluable for nucleophilic substitution reactions, cross-coupling methodologies (e.g., Suzuki, Heck), and as a precursor in catalytic processes. Packaged under inert conditions to ensure stability, this product meets stringent quality standards (≥97% purity) for precision-driven applications. Ideal for researchers requiring reliable triflation agents with optimal leaving-group properties.

Properties

• CAS Number: 29540-83-8
• Complexity: 296
• IUPAC Name: p-tolyl trifluoromethanesulfonate
• InChI: InChI=1S/C8H7F3O3S/c1-6-2-4-7(5-3-6)14-15(12,13)8(9,10)11/h2-5H,1H3
• InChI Key: XXSBXVHIYGQWDV-UHFFFAOYSA-N
• Exact Mass: 240.00679974
• Molecular Formula: C8H7F3O3S
• Molecular Weight: 240.20
• SMILES: CC1=CC=C(C=C1)OS(=O)(=O)C(F)(F)F
• Topological: 51.8
• Monoisotopic Mass: 240.00679974
• Synonyms: 4-Methylphenyl trifluoromethanesulphonate, 626-588-4, p-Tolyl trifluoromethanesulfonate, 29540-83-8, p-Tolyl triflate, (4-methylphenyl) trifluoromethanesulfonate, Methanesulfonic acid, 1,1,1-trifluoro-, 4-methylphenyl ester, MFCD00192507, 4-Tolyl trifluoromethanesulfonate, 4-Methylphenyl trifluoromethanesulfonate, ghl.PD_Mitscher_leg0.1333, SCHEMBL2750188, DTXSID30341352, AKOS024282656, p-Tolyl trifluoromethanesulfonate, 97%, 4-methylphenyl (trifluoromethyl)sulfonate, 4-Methylphenyl trifluoromethanesulfonate #, ST057368, SY051298, Trifluoromethanesulfonic Acid p-Tolyl Ester, CS-0179374, T2606, D92626, A912567

4-Methylphenyl trifluoromethanesulphonate is primarily employed as a triflating agent in organic synthesis, facilitating the conversion of phenols to aryl triflates for subsequent cross-coupling reactions. It is critical in palladium-catalyzed transformations, such as the synthesis of biaryl compounds and complex heterocycles. The compound’s robust leaving-group ability also enhances electrophilic aromatic substitutions, making it a staple in medicinal chemistry and material science research.

Safety and Hazards

GHS Hazard Statements

• H301 (95.1%): Toxic if swallowed [Danger Acute toxicity, oral]
• H311 (95.1%): Toxic in contact with skin [Danger Acute toxicity, dermal]
• H314 (95.1%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
• H331 (95.1%): Toxic if inhaled [Danger Acute toxicity, inhalation]
• H351 (95.1%): Suspected of causing cancer [Warning Carcinogenicity]

Precautionary Statements

• P203, P260, P261, P262, P264, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P318, P321, P330, P361+P364, P363, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 3 (95.1%)
• Acute Tox. 3 (95.1%)
• Skin Corr. 1B (95.1%)
• Acute Tox. 3 (95.1%)
• Carc. 2 (95.1%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.