Description

4-Methyl-2-nitrophenyl trifluoromethanesulfonate (CAS No. 195455-54-0) is a high-purity, specialty chemical reagent designed for advanced organic synthesis and pharmaceutical research. With the molecular formula C₈H₆F₃NO₅S, this compound serves as a versatile triflate ester intermediate, enabling efficient functionalization of aromatic systems. Its trifluoromethanesulfonate (triflate) group acts as an excellent leaving group, facilitating nucleophilic substitution reactions in complex molecular architectures. Ideal for cross-coupling reactions such as Suzuki, Heck, and Stille couplings, this product is rigorously tested for consistency, purity (>98%), and stability under inert conditions. Packaged in amber glass vials under nitrogen to ensure longevity, it is a critical tool for medicinal chemists and materials scientists developing novel compounds.

Properties

• CAS Number: 195455-54-0
• Complexity: 410
• IUPAC Name: (4-methyl-2-nitro-phenyl) trifluoromethanesulfonate
• InChI: InChI=1S/C8H6F3NO5S/c1-5-2-3-7(6(4-5)12(13)14)17-18(15,16)8(9,10)11/h2-4H,1H3
• InChI Key: PJUPDNUBFUXJEN-UHFFFAOYSA-N
• Exact Mass: 284.99187795
• Molecular Formula: C8H6F3NO5S
• Molecular Weight: 285.20
• SMILES: CC1=CC(=C(C=C1)OS(=O)(=O)C(F)(F)F)[N+](=O)[O-]
• Topological: 97.6
• Monoisotopic Mass: 284.99187795
• Synonyms: 195455-54-0, 4-Methyl-2-nitrophenyl trifluoromethanesulfonate, 4-Methyl-2-nitrophenyl trifluoromethanesulphonate, 2-Nitro-p-tolyl triflate, (4-methyl-2-nitrophenyl) trifluoromethanesulfonate, Methanesulfonic acid, trifluoro-, 4-methyl-2-nitrophenyl ester, SCHEMBL810810, DTXSID60772852, MFCD25541871, AKOS037655295, PS-10405, DB-129016, 4-Methyl-2-nitrophenyltrifluoromethanesulphonate, H42432, Trifluoro-methanesulfonic acid 4-methyl-2-nitro-phenyl ester

4-Methyl-2-nitrophenyl trifluoromethanesulfonate is widely used in palladium-catalyzed cross-coupling reactions to introduce 4-methyl-2-nitrophenyl groups into target molecules. It is particularly valuable in synthesizing pharmaceutical intermediates and agrochemicals due to its reactivity and selectivity. Researchers also employ it in photoaffinity labeling studies and as a precursor for advanced materials. Its stability under anhydrous conditions makes it suitable for air-sensitive applications.

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