Description

3-(Trifluoromethyl)benzoic acid (CAS No. 454-92-2) is a high-purity fluorinated aromatic carboxylic acid with the molecular formula C₈H₅F₃O₂. This compound features a benzoic acid core substituted with a trifluoromethyl group at the meta position, offering unique electronic and steric properties for advanced synthetic applications. Ideal for pharmaceutical intermediates, agrochemical research, and material science, our product is rigorously tested to ensure ≥98% purity (HPLC) with low trace metal content. Available in crystalline form, it exhibits excellent solubility in organic solvents like DMSO, methanol, and dichloromethane. Each batch is accompanied by comprehensive analytical documentation including ¹H/¹⁹F NMR spectra, HPLC chromatograms, and MSDS for research compliance. Suitable for nucleophilic aromatic substitution, cross-coupling reactions, and as a building block for liquid crystal materials.

Properties

• CAS Number: 454-92-2
• Complexity: 200
• IUPAC Name: 3-(trifluoromethyl)benzoic acid
• InChI: InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
• InChI Key: FQXQBFUUVCDIRK-UHFFFAOYSA-N
• Exact Mass: 190.02416388
• Molecular Formula: C8H5F3O2
• Molecular Weight: 190.12
• SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=O)O
• Topological: 37.3
• Monoisotopic Mass: 190.02416388
• Synonyms: 3-(Trifluoromethyl)benzoic acid, 454-92-2, Benzoic acid, 3-(trifluoromethyl)-, 3-TRIFLUOROMETHYLBENZOIC ACID, alpha,alpha,alpha-Trifluoro-m-toluic acid, m-(Trifluoromethyl)benzoic acid, 3-Carboxybenzotrifluoride, 3-Trifluoromethyl-benzoic acid, m-(trifluoroformyl)benzoic acid, DTXSID2041460, CHEBI:60695, NSC-43025, .alpha.,.alpha.,.alpha.-Trifluoro-m-toluic acid, 930H336M90, DTXCID0021460, FQXQBFUUVCDIRK-UHFFFAOYSA-, TRIFLUOROMETHYL)BENZOIC ACID, M-(, Benzoic acid, 3-(trifluoromethyl)-(9CI), 207-230-2, inchi=1/c8h5f3o2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4h,(h,12,13), m-Trifluoromethylbenzoic acid, MFCD00002519, 3-TFMBA, m-Toluic acid, .alpha.,.alpha.,.alpha.-trifluoro-, m-CARBOXYBENZOTRIFLUORIDE, flurtamone TP2, UNII-930H336M90, EINECS 207-230-2, NSC 43025, m-Trifluorometylbenzoic acid, SCHEMBL40186, CHEMBL66551, 3-trifluoromethyl benzoic acid, meta-trifluoromethylbenzoic acid, SCHEMBL3279349, SCHEMBL3816062, SCHEMBL4628369, meta-trifluoromethyl benzoic acid, SCHEMBL27613771, SCHEMBL28328359, 3-(trifluoromethyl) benzoic acid, 3-(trifluoromethyl)-benzoic acid, VVPCVJJLCKEWSL-UHFFFAOYSA-N, ALBB-022842, NSC43025, Tox21_300654, SBB003661, STK946189, AKOS000118820, 3-(Trifluoromethyl)benzoic acid, 99%, AC-2637, CS-W009200, PS-8388, NCGC00248130-01, NCGC00254562-01, CAS-454-92-2, SY002359, alpha,alpha,alpha-Tri-fluoro-m-toluic acid, m-Toluic acid,.alpha.,.alpha.-trifluoro-, DB-024071, m-Toluic acid, alpha,alpha,alpha-trifluoro-, NS00080456, ST50406656, T1034, EN300-19506, AO-801/41077429, Q27128433, F0001-1229, Z104474066, 3-Carboxybenzotrifluoride; m-Trifluoromethylbenzoic acid; alpha,alpha,alpha-Trifluoro-m-toluic acid

Application

3-(Trifluoromethyl)benzoic acid serves as a versatile intermediate in pharmaceutical synthesis, particularly for developing active ingredients with enhanced metabolic stability. The trifluoromethyl group significantly influences lipophilicity and bioavailability, making it valuable for drug discovery programs. In materials science, it functions as a precursor for specialty polymers and ligands in catalytic systems. The compound’s strong electron-withdrawing properties also make it useful in the design of advanced agrochemicals.

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 (97.9%): 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. 2A (100%)
• STOT SE 3 (97.9%)

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