Description

5-Bromo-2-methoxyphenyl trifluoromethanesulfonate (CAS No. 1446016-61-0) is a high-purity organobromine compound with the molecular formula C₈H₆BrF₃O₄S. This specialized reagent is widely used in organic synthesis, particularly in cross-coupling reactions and as a versatile building block for pharmaceuticals, agrochemicals, and advanced materials. Its trifluoromethanesulfonate (triflate) group serves as an excellent leaving group, enabling efficient nucleophilic substitution and metal-catalyzed transformations. The methoxy and bromo substituents provide additional reactivity for selective functionalization. Supplied as a crystalline solid, this compound is rigorously tested for purity (typically ≥95% by HPLC or GC analysis) and is packaged under inert conditions to ensure stability. Ideal for researchers in medicinal chemistry, catalysis, and material science, it is available in quantities ranging from milligrams to kilograms with custom synthesis options.

Properties

• CAS Number: 1446016-61-0
• Complexity: 351
• IUPAC Name: (5-bromo-2-methoxy-phenyl) trifluoromethanesulfonate
• InChI: InChI=1S/C8H6BrF3O4S/c1-15-6-3-2-5(9)4-7(6)16-17(13,14)8(10,11)12/h2-4H,1H3
• InChI Key: ZOGMEMQWZDKJRN-UHFFFAOYSA-N
• Exact Mass: 333.91223
• Molecular Formula: C8H6BrF3O4S
• Molecular Weight: 335.10
• SMILES: COC1=C(C=C(C=C1)Br)OS(=O)(=O)C(F)(F)F
• Topological: 61
• Monoisotopic Mass: 333.91223
• Synonyms: 1446016-61-0, 5-Bromo-2-methoxyphenyl trifluoromethanesulfonate, 5-Bromo-2-methoxyphenyl trifluoromethanesulphonate, H42512

Application

5-Bromo-2-methoxyphenyl trifluoromethanesulfonate is primarily employed as a key intermediate in Suzuki-Miyaura and other palladium-catalyzed cross-coupling reactions to construct biaryl scaffolds. Its triflate group facilitates efficient C-C bond formation in the synthesis of drug candidates, particularly kinase inhibitors and CNS-targeting molecules. The compound is also utilized in the development of liquid crystals and OLED materials due to its electron-withdrawing properties.

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