Description

2,3,6-Trifluorobenzoic Acid (CAS No. 2358-29-4) is a high-purity fluorinated aromatic carboxylic acid with the molecular formula C₇H₃F₃O₂. This compound is characterized by its trifluorinated benzene ring and carboxylic acid functional group, making it a versatile intermediate in organic synthesis and pharmaceutical research. It is supplied as a white to off-white crystalline powder with ≥98% purity (HPLC), ensuring consistency for demanding applications. Suitable for use in nucleophilic substitution reactions, cross-coupling reactions, and as a building block for agrochemicals, pharmaceuticals, and advanced materials. Packaged under inert gas to maintain stability and stored in a cool, dry environment to prevent degradation.

Properties

• CAS Number: 2358-29-4
• Complexity: 185
• IUPAC Name: 2,3,6-trifluorobenzoic acid
• InChI: InChI=1S/C7H3F3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)
• InChI Key: MGUPHQGQNHDGNK-UHFFFAOYSA-N
• Exact Mass: 176.00851382
• Molecular Formula: C7H3F3O2
• Molecular Weight: 176.09
• SMILES: C1=CC(=C(C(=C1F)C(=O)O)F)F
• Topological: 37.3
• Monoisotopic Mass: 176.00851382
• Synonyms: 2,3,6-Trifluorobenzoic acid, 2358-29-4, DTXSID00334236, 2,3,6-tri-fluorobenzoic acid, DTXCID10285326, 624-316-9, mguphqgqnhdgnk-uhfffaoysa-n, Benzoic acid, 2,3,6-trifluoro-, 2,3,6-Trifluorobenzoicacid, 2,5,6-Trifluorobenzoic acid, MFCD00002409, 2,3,6-trifluoro-benzoic acid, SCHEMBL148195, SCHEMBL365563, SBB048193, STK503895, 2,3,6-Trifluorobenzoic acid, 99%, AKOS005762870, AC-4007, CS-W008212, AS-15000, SY047040, DB-046189, ST50407172, T1456, EN300-88530

Application

2,3,6-Trifluorobenzoic acid is widely used as a key intermediate in the synthesis of pharmaceuticals, particularly in the development of active pharmaceutical ingredients (APIs) with enhanced bioavailability. Its trifluorinated structure is valuable in agrochemical research for creating herbicides and pesticides with improved selectivity. The compound also serves as a precursor in material science for designing liquid crystals and specialty polymers with unique thermal and chemical resistance 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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