Description

4-Methoxyphenyl Trifluoromethanesulfonate (CAS No. 66107-29-7) is a high-purity triflate ester derivative widely used in organic synthesis and pharmaceutical research. With the molecular formula C₈H₇F₃O₄S, this compound serves as a versatile electrophilic reagent for introducing the 4-methoxyphenyl group into complex molecules. Its trifluoromethanesulfonate (triflate) moiety enhances reactivity in cross-coupling reactions, making it invaluable in Pd-catalyzed transformations such as Suzuki, Heck, and Stille couplings. Ideal for researchers requiring precise functionalization, this product is rigorously tested for purity (>98%) and stability under inert conditions. Available in sealed amber vials to ensure longevity, it is a critical tool for medicinal chemistry, catalysis, and material science applications.

Properties

• CAS Number: 66107-29-7
• Complexity: 311
• IUPAC Name: (4-methoxyphenyl) trifluoromethanesulfonate
• InChI: InChI=1S/C8H7F3O4S/c1-14-6-2-4-7(5-3-6)15-16(12,13)8(9,10)11/h2-5H,1H3
• InChI Key: XSTNIRWDULKNJE-UHFFFAOYSA-N
• Exact Mass: 256.00171436
• Molecular Formula: C8H7F3O4S
• Molecular Weight: 256.20
• SMILES: COC1=CC=C(C=C1)OS(=O)(=O)C(F)(F)F
• Topological: 61
• Monoisotopic Mass: 256.00171436
• Synonyms: 4-Methoxyphenyl trifluoromethanesulfonate, 66107-29-7, 5788-41-0, DTXSID70973474, DTXCID801400926, 677-567-1, xstnirwdulknje-uhfffaoysa-n, (4-methoxyphenyl) trifluoromethanesulfonate, 4-Methoxyphenyl trifluoromethanesulphonate, 4-Methoxyphenyl Triflate, MFCD00209596, 4-methoxyphenyl (trifluoromethyl)sulfonate, 4-Methoxyphenyltriflate, ghl.PD_Mitscher_leg0.1324, C8H7F3O4S, SCHEMBL1997269, 4-trifluoromethane-sulfonyloxyanisole, SBB006469, AKOS015916708, PS-11204, ST057369, SY051190, CS-0150370, M2044, 4-METHOXYPHENYLTRIFLUOROMETHANESULFONATE, D84257, Trifluoromethanesulfonic Acid 4-Methoxyphenyl Ester

4-Methoxyphenyl Trifluoromethanesulfonate is primarily employed as a key intermediate in palladium-catalyzed cross-coupling reactions to construct biaryl ethers and complex aromatic systems. It facilitates efficient arylations in Suzuki-Miyaura and Buchwald-Hartwig reactions due to its superior leaving group properties. Researchers utilize it in the synthesis of pharmaceutical candidates, agrochemicals, and advanced materials requiring methoxy-substituted aryl motifs. Its stability and reactivity make it suitable for high-throughput screening and scalable industrial processes.

Safety and Hazards

GHS Hazard Statements

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (50%)

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