Description

1-Bromo-4-fluoro-2-nitro-5-(trifluoromethyl)benzene (CAS No. 889459-13-6) is a high-purity halogenated aromatic compound with the molecular formula C₇H₂BrF₄NO₂. This specialized chemical features a benzene ring substituted with bromo, fluoro, nitro, and trifluoromethyl groups, making it a versatile intermediate for advanced synthetic applications. It is supplied as a crystalline solid with >95% purity (HPLC), ensuring consistency for research and industrial use. Ideal for nucleophilic substitution reactions, cross-coupling reactions, and as a building block in pharmaceuticals, agrochemicals, and materials science. Store in a cool, dry place under inert conditions to maintain stability. Available in scalable quantities with GC/MS and NMR analytical data provided.

Properties

• CAS Number: 889459-13-6
• Complexity: 254
• IUPAC Name: 1-bromo-4-fluoro-2-nitro-5-(trifluoromethyl)benzene
• InChI: InChI=1S/C7H2BrF4NO2/c8-4-1-3(7(10,11)12)5(9)2-6(4)13(14)15/h1-2H
• InChI Key: LUJHTOFZEPHSLH-UHFFFAOYSA-N
• Exact Mass: 286.92050
• Molecular Formula: C7H2BrF4NO2
• Molecular Weight: 287.99
• SMILES: C1=C(C(=CC(=C1Br)[N+](=O)[O-])F)C(F)(F)F
• Topological: 45.8
• Monoisotopic Mass: 286.92050
• Synonyms: 1-bromo-4-fluoro-2-nitro-5-(trifluoromethyl)benzene, 889459-13-6, 5-bromo-2-fluoro-4-nitrobenzotrifluoride, MFCD12827971, SCHEMBL1562553, LUJHTOFZEPHSLH-UHFFFAOYSA-N, DTXSID701223202, AKOS024462555, AS-43980, CS-0157858

Application

1-Bromo-4-fluoro-2-nitro-5-(trifluoromethyl)benzene is widely used as a key intermediate in the synthesis of fluorinated pharmaceuticals and agrochemicals due to its reactive halogen and electron-withdrawing groups. It serves as a precursor for Suzuki-Miyaura and Buchwald-Hartwig coupling reactions to construct complex aromatic systems. The compound’s trifluoromethyl group enhances lipophilicity, making it valuable in drug discovery for optimizing bioavailability. Researchers also utilize it in materials science for developing liquid crystals and OLED materials. Its nitro group further allows reduction to amines for downstream functionalization.

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