Description

4-Tert-butylphenyl trifluoromethanesulfonate (CAS No. 154318-75-9) is a high-purity organosulfonate compound with the molecular formula C₁₁H₁₃F₃O₃S. This chemical is widely utilized as a versatile reagent in organic synthesis, particularly in cross-coupling reactions and as a precursor for introducing the tert-butylphenyl group. Its IUPAC name, (4-tert-butylphenyl) trifluoromethanesulfonate, reflects its structural composition, featuring a tert-butylphenyl moiety linked to a trifluoromethanesulfonate (triflate) group. The triflate group is an excellent leaving group, making this compound highly reactive in nucleophilic substitution and transition metal-catalyzed reactions. Suitable for researchers and industrial applications, this product is rigorously tested for purity and stability, ensuring optimal performance in synthetic workflows.

Properties

• CAS Number: 154318-75-9
• Complexity: 368
• IUPAC Name: (4-tert-butylphenyl) trifluoromethanesulfonate
• InChI: InChI=1S/C11H13F3O3S/c1-10(2,3)8-4-6-9(7-5-8)17-18(15,16)11(12,13)14/h4-7H,1-3H3
• InChI Key: LNLGXWZOBTUQSC-UHFFFAOYSA-N
• Exact Mass: 282.05374993
• Molecular Formula: C11H13F3O3S
• Molecular Weight: 282.28
• SMILES: CC(C)(C)C1=CC=C(C=C1)OS(=O)(=O)C(F)(F)F
• Topological: 51.8
• Monoisotopic Mass: 282.05374993
• Synonyms: 154318-75-9, 4-tert-butylphenyl trifluoromethanesulfonate, DTXSID50451861, DTXCID40402680, 4-tert-butylphenyl triflate, 4-(tert-butyl)phenyl trifluoromethanesulfonate, Methanesulfonic acid, trifluoro-, 4-(1,1-dimethylethyl)phenyl ester, (4-tert-butylphenyl) trifluoromethanesulfonate, starbld0003641, SCHEMBL2832043, AKOS040767572, 4-t-butylphenyltrifluoromethanesulfonate, BS-52795, E83878

Application

4-Tert-butylphenyl trifluoromethanesulfonate is primarily employed as an electrophilic reagent in palladium-catalyzed cross-coupling reactions, such as Suzuki-Miyaura and Heck couplings. It serves as a key intermediate in the synthesis of pharmaceuticals, agrochemicals, and advanced materials. The triflate group enhances reactivity in nucleophilic aromatic substitution, making it valuable for constructing complex aromatic systems. Additionally, it is used in polymer chemistry for functionalizing monomers.

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