Description

4-Bromo-2-fluoro-1-(trifluoromethoxy)benzene (CAS No. 105529-58-6) is a high-purity halogenated aromatic compound with the molecular formula C₇H₃BrF₄O. This specialty chemical features a benzene ring substituted with bromo, fluoro, and trifluoromethoxy functional groups, making it a valuable intermediate in organic synthesis and pharmaceutical research. Its unique structure enables precise reactivity in cross-coupling reactions, nucleophilic substitutions, and fluorination processes. Supplied as a clear to pale-yellow liquid or low-melting solid, it is rigorously tested for purity (typically ≥95% by GC or HPLC) and stability under recommended storage conditions (2-8°C under inert atmosphere). Ideal for use in Suzuki-Miyaura couplings, medicinal chemistry scaffolds, and agrochemical development. Available in research quantities (100mg to 100g) with optional custom packaging and purity optimization.

Properties

• CAS Number: 105529-58-6
• Complexity: 172
• IUPAC Name: 4-bromo-2-fluoro-1-(trifluoromethoxy)benzene
• InChI: InChI=1S/C7H3BrF4O/c8-4-1-2-6(5(9)3-4)13-7(10,11)12/h1-3H
• InChI Key: SBSFDYRKNUCGBZ-UHFFFAOYSA-N
• Exact Mass: 257.93034
• Molecular Formula: C7H3BrF4O
• Molecular Weight: 259.00
• SMILES: C1=CC(=C(C=C1Br)F)OC(F)(F)F
• Topological: 9.2
• Monoisotopic Mass: 257.93034
• Synonyms: 4-bromo-2-fluoro-1-(trifluoromethoxy)benzene, 105529-58-6, 4-Bromo-2-fluoro-1-trifluoromethoxybenzene, DTXSID20381984, DTXCID20333009, 430-850-1, 1-bromo-3-fluoro-4-(trifluoromethoxy)benzene, MFCD01861132, 2-fluoro-4-bromo-(trifluoromethoxy)benzene, Benzene, 4-bromo-2-fluoro-1-(trifluoromethoxy)-, 4-Bromo-2-fluoro(trifluoromethoxy)benzene, SCHEMBL425877, BBL100777, SBB102099, STL554571, AKOS005063470, 3-fluoro-4-trifluoromethoxybromobenzene, CS-W002836, PS-7378, 3-fluoro-4-trifluoromethoxyphenylbromide, 3-fluoro-4-trifluoromethoxy bromobenzene, AC-13879, SY020764, DB-019074, DB-023684, B3808, NS00001121, EN300-142179, 2-Fluoro-4-bromotrifluoromethoxybenzene;1-Bromo-3-fluoro-4-trifluoromethoxybenzene

Application

This compound serves as a versatile building block in pharmaceutical R&D, particularly for introducing fluorine-containing motifs into drug candidates to enhance metabolic stability and bioavailability. It is employed in palladium-catalyzed cross-coupling reactions to create biaryl structures common in kinase inhibitors. The trifluoromethoxy group’s electron-withdrawing properties make it valuable for modulating electronic characteristics in material science applications. Researchers also utilize it as a precursor for liquid crystal materials and agrochemical active ingredients requiring selective halogenation patterns.

Safety and Hazards

GHS Hazard Statements

• H227 (28.6%): Combustible liquid [Warning Flammable liquids]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (14.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (71.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
• H400 (14.3%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
• H410 (14.3%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

Precautionary Statements

• P210, P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P391, P403, P403+P233, P405, and P501

Hazard Classes and Categories

• Flam. Liq. 4 (28.6%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (100%)
• Acute Tox. 4 (14.3%)
• STOT SE 3 (71.4%)
• Aquatic Acute 1 (14.3%)
• Aquatic Chronic 1 (14.3%)

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