Description

1-Bromo-2-(trifluoromethoxy)benzene (CAS No. 64115-88-4) is a high-purity halogenated aromatic compound with the molecular formula C₇H₄BrF₃O. This specialized chemical features a benzene ring substituted with both a bromo group and a trifluoromethoxy group at the 1- and 2-positions, respectively, making it a valuable building block for advanced organic synthesis. Its unique structure provides excellent reactivity for cross-coupling reactions, nucleophilic substitutions, and other transformations in medicinal chemistry and materials science. Supplied as a clear to pale yellow liquid with >98% purity (GC), it is rigorously tested for consistency and stability. Ideal for researchers developing pharmaceuticals, agrochemicals, or liquid crystal materials. Packaged under inert gas in amber glass bottles to ensure longevity.

Properties

• CAS Number: 64115-88-4
• Complexity: 148
• IUPAC Name: 1-bromo-2-(trifluoromethoxy)benzene
• InChI: InChI=1S/C7H4BrF3O/c8-5-3-1-2-4-6(5)12-7(9,10)11/h1-4H
• InChI Key: ITYCJCVRPBLODP-UHFFFAOYSA-N
• Exact Mass: 239.93976
• Molecular Formula: C7H4BrF3O
• Molecular Weight: 241.00
• SMILES: C1=CC=C(C(=C1)OC(F)(F)F)Br
• Topological: 9.2
• Monoisotopic Mass: 239.93976
• Synonyms: 1-Bromo-2-(trifluoromethoxy)benzene, 64115-88-4, ITYCJCVRPBLODP-UHFFFAOYSA-, DTXSID30380443, DTXCID20331469, 626-508-8, inchi=1/c7h4brf3o/c8-5-3-1-2-4-6(5)12-7(9,10)11/h1-4h, 2-(Trifluoromethoxy)bromobenzene, MFCD00040942, 2-Bromo(trifluoromethoxy)benzene, 2-bromo-1-(trifluoromethoxy)benzene, o-trifluoromethoxybromobenzene, 2-Trifluoromethoxybromobenzene, o-bromo(trifluoromethoxy)benzene, Benzene, bromo(trifluoromethoxy)-, o-bromotrifluoromethoxybenzene, 1-bromo-2-(trifluoro-methoxy)benzene, SCHEMBL145670, SCHEMBL457854, SCHEMBL458982, SCHEMBL615592, 2-bromo-trifluoromethoxybenzene, SCHEMBL1069358, 1-bromo-2-trifluoromethoxybenzene, 2-trifluoromethoxy-1-bromobenzene, 2-bromo(trifluoromethyloxy)benzene, 1-bromo-2-trifluoromethoxy benzene, 1-bromo-2-trifluoromethoxy-benzene, SBB099358, AKOS000121054, AC-3237, CS-W012801, PS-7576, 1-Bromo-2-(trifluoromethoxy)benzene, 97%, DB-024182, ST50320197, T2147, EN300-21762, Z114728444

Application

1-Bromo-2-(trifluoromethoxy)benzene serves as a key intermediate in Suzuki-Miyaura and other palladium-catalyzed coupling reactions for drug discovery. The trifluoromethoxy group enhances metabolic stability in bioactive molecules, making this compound valuable for medicinal chemistry. It’s also used in synthesizing liquid crystals and OLED materials due to its electron-withdrawing properties. In agrochemical research, it functions as a precursor for crop protection agents with improved environmental persistence.

Safety and Hazards

GHS Hazard Statements

• H226 (97.9%): Flammable liquid and vapor [Warning Flammable liquids]
• H315 (18.8%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (18.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (16.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

Hazard Classes and Categories

• Flam. Liq. 3 (97.9%)
• Skin Irrit. 2 (18.8%)
• Eye Irrit. 2 (18.8%)
• STOT SE 3 (16.7%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.