Description

4-Bromo-3-(trifluoromethyl)benzoic acid (CAS No. 161622-14-6) is a high-purity aromatic carboxylic acid derivative with the molecular formula C₈H₄BrF₃O₂. This compound features a bromo substituent at the 4-position and a trifluoromethyl group at the 3-position of the benzoic acid scaffold, making it a versatile building block for organic synthesis, pharmaceuticals, and agrochemical applications. Its unique electronic and steric properties enhance reactivity in cross-coupling reactions, nucleophilic substitutions, and metal-catalyzed transformations. Suitable for researchers and industrial chemists, this product is rigorously tested for purity (typically ≥97% by HPLC or GC) and is available in various packaging options to meet laboratory-scale or bulk requirements. Store in a cool, dry place under inert conditions to ensure stability.

Properties

• CAS Number: 161622-14-6
• Complexity: 229
• IUPAC Name: 4-bromo-3-(trifluoromethyl)benzoic acid
• InChI: InChI=1S/C8H4BrF3O2/c9-6-2-1-4(7(13)14)3-5(6)8(10,11)12/h1-3H,(H,13,14)
• InChI Key: GPBPFDPENZHCPR-UHFFFAOYSA-N
• Exact Mass: 267.93468
• Molecular Formula: C8H4BrF3O2
• Molecular Weight: 269.01
• SMILES: C1=CC(=C(C=C1C(=O)O)C(F)(F)F)Br
• Topological: 37.3
• Monoisotopic Mass: 267.93468
• Synonyms: 4-Bromo-3-(trifluoromethyl)benzoic acid, 161622-14-6, 630-304-4, 1622-14-6, 4-Bromo-3-trifluoromethylbenzoic acid, benzoic acid, 4-bromo-3-(trifluoromethyl)-, 4-Bromo-3-(trifluoromethyl)benzoicacid, MFCD08459288, 2-Bromo-5-carboxybenzotrifluoride, EPW88C2CLQ, SCHEMBL321273, CL8109, SBB052699, AKOS005063764, 4-Bromo-3-trifluoromethyl-benzoic acid, AC-1521, CS-W008399, FB70173, PS-7294, SB40554, SY023690, 4-bromanyl-3-(trifluoromethyl)benzoic acid, DB-011305, DB-022312, B4821, EN300-104639, A810280, Z1269119256

Application

4-Bromo-3-(trifluoromethyl)benzoic acid is widely used as a key intermediate in the synthesis of pharmaceuticals, particularly in the development of active pharmaceutical ingredients (APIs) with trifluoromethyl motifs. It serves as a precursor for Suzuki-Miyaura and other palladium-catalyzed cross-coupling reactions to construct biaryl systems. The compound is also employed in agrochemical research for designing herbicides and fungicides due to its bioactivity-enhancing trifluoromethyl group. Additionally, it finds utility in material science for creating specialty polymers and ligands for catalysis.

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 (88.9%): 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 (88.9%)

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