Description

4-Methyl-3-(trifluoromethyl)benzoic acid (CAS No. 261952-01-6) is a high-purity fluorinated aromatic carboxylic acid with the molecular formula C₉H₇F₃O₂. This compound is a versatile building block in organic synthesis, particularly in pharmaceutical and agrochemical research, due to its trifluoromethyl and carboxylic acid functional groups. It is supplied as a white to off-white crystalline powder with ≥98% purity (HPLC), ensuring consistent performance in demanding applications. The product is meticulously packaged under inert conditions to maintain stability and is ideal for use in coupling reactions, ligand synthesis, and as a precursor for advanced intermediates. Available in quantities ranging from milligrams to kilograms, it is suitable for both laboratory-scale experiments and industrial-scale production.

Properties

• CAS Number: 261952-01-6
• Complexity: 225
• IUPAC Name: 4-methyl-3-(trifluoromethyl)benzoic acid
• InChI: InChI=1S/C9H7F3O2/c1-5-2-3-6(8(13)14)4-7(5)9(10,11)12/h2-4H,1H3,(H,13,14)
• InChI Key: CAPKAYDTKWGFQB-UHFFFAOYSA-N
• Exact Mass: 204.03981395
• Molecular Formula: C9H7F3O2
• Molecular Weight: 204.15
• SMILES: CC1=C(C=C(C=C1)C(=O)O)C(F)(F)F
• Topological: 37.3
• Monoisotopic Mass: 204.03981395
• Synonyms: 4-Methyl-3-(trifluoromethyl)benzoic acid, 261952-01-6, DTXSID30379599, DTXCID30330625, 607-883-7, Benzoic acid, 4-methyl-3-(trifluoromethyl)-, 4-methyl-3-trifluoromethylbenzoic acid, 4-Methyl-3-(trifluoromethyl)benzoicacid, MFCD01631592, 3-trifluoromethyl-4-methyl benzoic acid, 4-methyl-3-trifluoromethyl-benzoic acid, 3-(trifluoromethyl)-4-methylbenzoic acid, SCHEMBL374174, SCHEMBL6304560, 3-(Trifluoromethyl)-p-toluic Acid, BCP24597, BBL100964, SBB065756, STL554758, AKOS005063922, AC-4001, CS-W007459, PB19929, PS-8150, SY022936, 4-methyl-3-(trifluoromethyl)-benzoic acid, DB-002576, A1615, M2708, NS00120608, ST50407430, EN300-311902, 4-Methyl-3-(trifluoromethyl)benzoic acid, AldrichCPR

4-Methyl-3-(trifluoromethyl)benzoic acid is widely used as a key intermediate in the synthesis of bioactive molecules, including pharmaceuticals and agrochemicals. Its trifluoromethyl group enhances metabolic stability and lipophilicity, making it valuable in drug discovery. This compound is also employed in material science for developing specialty polymers and liquid crystals. Researchers utilize it in cross-coupling reactions and as a ligand modifier in catalysis.

Safety and Hazards

GHS Hazard Statements

• H315 (17.4%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (17.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (15.2%): 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 (17.4%)
• Eye Irrit. 2A (17.4%)
• STOT SE 3 (15.2%)

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