Description

Sodium 3-(Trifluoromethyl)benzoate (CAS No. 69226-41-1) is a high-purity organic compound with the molecular formula C₈H₄F₃NaO₂. This sodium salt derivative of 3-(trifluoromethyl)benzoic acid is widely utilized in pharmaceutical, agrochemical, and material science research due to its trifluoromethyl group, which enhances metabolic stability and lipophilicity. The compound is supplied as a white to off-white crystalline powder with ≥98% purity (HPLC), ensuring optimal performance in synthetic applications. It is soluble in polar solvents such as water, methanol, and DMSO, making it suitable for a variety of reaction conditions. Each batch undergoes rigorous QC testing, including NMR, HPLC, and elemental analysis, to guarantee consistency and reliability for researchers.

Properties

• CAS Number: 69226-41-1
• Complexity: 205
• IUPAC Name: sodium;3-(trifluoromethyl)benzoate
• InChI: InChI=1S/C8H5F3O2.Na/c9-8(10,11)6-3-1-2-5(4-6)7(12)13;/h1-4H,(H,12,13);/q;+1/p-1
• InChI Key: FETAXBXCYXFUNC-UHFFFAOYSA-M
• Exact Mass: 212.00610813
• Molecular Formula: C8H4F3NaO2
• Molecular Weight: 212.10
• SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=O)[O-].[Na+]
• Topological: 40.1
• Monoisotopic Mass: 212.00610813
• Synonyms: Sodium 3-(trifluoromethyl)benzoate, m-Trifluorotoluic acid sodium salt, Benzoic acid, 3-(trifluoromethyl)-, sodium salt, Benzoic acid, 3-(trifluoromethyl)-, sodium salt (1:1), 691-602-8, 925-421-5, 69226-41-1, sodium;3-(trifluoromethyl)benzoate, m-Toluic acid, alpha,alpha,alpha-trifluoro-, sodium salt, Sodium3-(trifluoromethyl)benzoate, MFCD01679515, SCHEMBL25403439, DTXSID30219269, sodium,3-(trifluoromethyl)benzoate, sodium 3-(trifluoromethyl)benzoate;, CK2195, SBB094594, AKOS015995375, AS-18839, 3-(trifluoromethyl)benzoic acid, sodium salt, CS-0187635

Application

Sodium 3-(Trifluoromethyl)benzoate is a key intermediate in the synthesis of pharmaceuticals, particularly in the development of bioactive molecules with enhanced pharmacokinetic properties. It is also employed in agrochemical research for designing novel herbicides and pesticides due to its trifluoromethyl moiety. Additionally, this compound serves as a building block in material science for creating specialty polymers and coatings with improved chemical resistance.

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 (100%): 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 (100%)

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