Description

3-Fluoro-5-(trifluoromethyl)benzoic acid (CAS No. 161622-05-5) is a high-purity fluorinated aromatic carboxylic acid with the molecular formula C₈H₄F₄O₂. This compound features a benzoic acid core substituted with a fluorine atom at the 3-position and a trifluoromethyl group at the 5-position, offering unique electronic and steric properties for advanced synthetic applications. Ideal for pharmaceutical intermediates, agrochemical research, and material science, this reagent is rigorously tested to meet the highest standards of quality (≥98% purity by HPLC). Packaged under inert gas to ensure stability, it is supplied in amber glass vials to prevent degradation. Suitable for use in cross-coupling reactions, ligand synthesis, and as a building block for fluorinated liquid crystals or bioactive molecules. MSDS and analytical certificates available upon request.

Properties

• CAS Number: 161622-05-5
• Complexity: 226
• IUPAC Name: 3-fluoro-5-(trifluoromethyl)benzoic acid
• InChI: InChI=1S/C8H4F4O2/c9-6-2-4(7(13)14)1-5(3-6)8(10,11)12/h1-3H,(H,13,14)
• InChI Key: NSGKIIGVPBTOBF-UHFFFAOYSA-N
• Exact Mass: 208.01474201
• Molecular Formula: C8H4F4O2
• Molecular Weight: 208.11
• SMILES: C1=C(C=C(C=C1C(F)(F)F)F)C(=O)O
• Topological: 37.3
• Monoisotopic Mass: 208.01474201
• Synonyms: 3-Fluoro-5-(trifluoromethyl)benzoic acid, 161622-05-5, DTXSID20333928, DTXCID60285018, 627-261-9, nsgkiigvpbtobf-uhfffaoysa-n, 3-fluoro-5-trifluoromethylbenzoic acid, Benzoic acid, 3-fluoro-5-(trifluoromethyl)-, MFCD00061293, 5-fluoro-3-(trifluoromethyl)benzoic acid, Maybridge4_001933, alpha,alpha,alpha,5-Tetrafluoro-m-toluic Acid, SCHEMBL586089, HMS1526H19, BBL100256, SBB063895, STL553825, TD1017, A,A,A,-5-Tetrafluoro-M-toluic acid, AKOS005258581, AB02414, CCG-238497, CS-W002290, PS-8046, 3-fluoro-5-trifluoromethyl benzoic acid, 3-fluoro-5-trifluoromethyl-benzoic acid, NCGC00177103-01, AC-28674, SY016856, 3-Fluoro-5-(Trifluoromethyl) benzoic acid, F0759, ST50319730, EN300-105387, 3-Fluoro-5-(trifluoromethyl)benzoic acid, 98%, BRD-K07182619-001-01-5, Z1269180563

Application

3-Fluoro-5-(trifluoromethyl)benzoic acid serves as a versatile intermediate in medicinal chemistry for the synthesis of fluorinated drug candidates, leveraging its electron-withdrawing groups to modulate bioavailability. It is employed in agrochemical research to develop herbicides and pesticides with enhanced metabolic stability. The compound also finds utility in material science for designing fluorinated polymers and liquid crystals with tailored dielectric properties.

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. 2 (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.