Description

3-(Trifluoromethoxy)benzoic acid (CAS No. 1014-81-9) is a high-purity fluorinated aromatic carboxylic acid with the molecular formula C₈H₅F₃O₃. This compound features a benzoic acid core substituted with a trifluoromethoxy group at the meta position, offering unique electronic and steric properties for advanced synthetic applications. With a molecular weight of 206.12 g/mol, it is a versatile building block in pharmaceutical, agrochemical, and materials science research. Available in crystalline form (typically white to off-white), it exhibits excellent solubility in organic solvents like DMSO, methanol, and dichloromethane. Ideal for nucleophilic substitution reactions, cross-coupling, and ligand design due to its electron-withdrawing trifluoromethoxy moiety. Packaged under inert gas with ≥95% purity (HPLC/GC) and batch-specific COA provided.

Properties

• CAS Number: 1014-81-9
• Complexity: 214
• IUPAC Name: 3-(trifluoromethoxy)benzoic acid
• InChI: InChI=1S/C8H5F3O3/c9-8(10,11)14-6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
• InChI Key: OKPFIWIMBJNFSE-UHFFFAOYSA-N
• Exact Mass: 206.01907850
• Molecular Formula: C8H5F3O3
• Molecular Weight: 206.12
• SMILES: C1=CC(=CC(=C1)OC(F)(F)F)C(=O)O
• Topological: 46.5
• Monoisotopic Mass: 206.01907850
• Synonyms: 3-(Trifluoromethoxy)benzoic acid, 1014-81-9, EINECS 213-802-2, DTXSID00143906, DTXCID8066397, 213-802-2, Benzoic acid, 3-(trifluoromethoxy)-, m-Trifluoromethoxybenzoic acid, m-(trifluoromethoxy)benzoic acid, 3-trifluoromethoxybenzoic acid, MFCD00041501, 3-Trifluoromethoxy-benzoic acid, 3-(Trifluoromethoxy)benzoicacid, alpha,alpha,alpha-Trifluoro-m-anisic Acid, 3-Carboxy-alpha,alpha,alpha-trifluoroanisole, CHEMBL69854, SCHEMBL496275, a,a,a-Trifluoro-m-anisic acid, 3-trifluoromethoxy benzoic acid, SCHEMBL21268274, SCHEMBL28208860, 3-(trifluoromethoxy)-benzoic acid, 3-Carboxy-A,A,A-trifluoroanisole, 3-(Trifluoromethoxy)benzoic acid, 3-(Trifluoromethoxy)benzoic acid #, ALBB-006015, CL8097, SBB006595, STK503670, 3-[(trifluoromethyl)oxy]benzoic acid, AKOS002663546, AC-4014, BS-4164, CS-W008406, DS-1084, 3-(Trifluoromethoxy)benzoic acid, 97%, SY016224, DB-021754, NS00015788, ST50306926, T2383, EN300-96355, F0293-0013

Application

3-(Trifluoromethoxy)benzoic acid serves as a critical intermediate in the synthesis of bioactive molecules, particularly in developing CNS-active pharmaceuticals and crop protection agents. Its trifluoromethoxy group enhances metabolic stability in drug candidates, making it valuable for medicinal chemistry SAR studies. The compound is also employed in liquid crystal and polymer research to modify dielectric properties. Researchers utilize it as a precursor for metal-organic frameworks (MOFs) with tailored porosity.

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 (95.9%): 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 (95.9%)

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