Description

2-Bromophenyl Trifluoromethanesulfonate (CAS No. 129112-25-0) is a high-purity, organobromine compound with the molecular formula C₇H₄BrF₃O₃S. This specialized reagent is widely utilized in organic synthesis, particularly as a versatile electrophile in cross-coupling reactions, such as Suzuki-Miyaura and Negishi couplings. The triflate (trifluoromethanesulfonate) group serves as an excellent leaving group, enabling efficient aryl functionalization. Its bromo-substituted phenyl ring further enhances reactivity, making it a valuable intermediate for pharmaceuticals, agrochemicals, and advanced material research. Packaged under inert conditions to ensure stability, this product is ideal for researchers requiring precise and reliable performance in complex synthetic pathways.

Properties

• CAS Number: 129112-25-0
• Complexity: 308
• IUPAC Name: (2-bromophenyl) trifluoromethanesulfonate
• InChI: InChI=1S/C7H4BrF3O3S/c8-5-3-1-2-4-6(5)14-15(12,13)7(9,10)11/h1-4H
• InChI Key: ZTVGDMVHUBPFGU-UHFFFAOYSA-N
• Exact Mass: 303.90166
• Molecular Formula: C7H4BrF3O3S
• Molecular Weight: 305.07
• SMILES: C1=CC=C(C(=C1)OS(=O)(=O)C(F)(F)F)Br
• Topological: 51.8
• Monoisotopic Mass: 303.90166
• Synonyms: 2-bromophenyl trifluoromethanesulfonate, 810-965-7, 129112-25-0, 2-Bromophenyl Triflate, Methanesulfonic acid, 1,1,1-trifluoro-, 2-bromophenyl ester, (2-bromophenyl) trifluoromethanesulfonate, MFCD18379777, 2-Bromophenyltriflate, starbld0005241, 2-BROMOPHENYL TRIFLUOROMETHANESULPHONATE, SCHEMBL2860586, SCHEMBL8024737, AKOS037646782, AS-70780, 2-(trifluoromethanesulfonyl)oxy-bromobenzene, B4777, CS-0196661, C13398, Trifluoromethanesulfonic Acid 2-Bromophenyl Ester

2-Bromophenyl Trifluoromethanesulfonate is primarily employed as a key intermediate in palladium-catalyzed cross-coupling reactions to construct biaryl scaffolds. It is also used in nucleophilic aromatic substitution reactions due to the synergistic reactivity of the bromo and triflate groups. This compound finds applications in the synthesis of liquid crystals, OLED materials, and bioactive molecules. Its stability under anhydrous conditions makes it suitable for air-sensitive transformations.

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]

Precautionary Statements

• P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

Hazard Classes and Categories

• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)

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