Description

Methyl 2-(trifluoromethyl)benzoate (CAS No. 344-96-7) is a high-purity organic compound with the molecular formula C₉H₇F₃O₂. This ester derivative of benzoic acid features a trifluoromethyl group at the ortho position, making it a valuable building block in pharmaceutical, agrochemical, and material science research. Its unique structure offers enhanced reactivity and stability, ideal for nucleophilic substitution reactions and cross-coupling methodologies. Available in >98% purity (GC), this compound is rigorously tested for consistency and suitability in sensitive applications. Packaged under inert gas to ensure stability, it is supplied in amber glass vials or bulk quantities to meet your research needs.

Properties

• CAS Number: 344-96-7
• Complexity: 213
• IUPAC Name: methyl 2-(trifluoromethyl)benzoate
• InChI: InChI=1S/C9H7F3O2/c1-14-8(13)6-4-2-3-5-7(6)9(10,11)12/h2-5H,1H3
• InChI Key: JLCAMDSWNZBTEE-UHFFFAOYSA-N
• Exact Mass: 204.03981395
• Molecular Formula: C9H7F3O2
• Molecular Weight: 204.15
• SMILES: COC(=O)C1=CC=CC=C1C(F)(F)F
• Topological: 26.3
• Monoisotopic Mass: 204.03981395
• Synonyms: Methyl 2-(trifluoromethyl)benzoate, 344-96-7, DTXSID20955947, DTXCID201383926, 671-208-2, methyl o-trifluoromethylbenzoate, methyl 2-trifluoromethylbenzoate, MFCD00236050, Benzoic acid, (trifluoromethyl)-, methyl ester, SCHEMBL45490, SCHEMBL513905, SCHEMBL4285340, SCHEMBL4285343, SCHEMBL5780379, SCHEMBL21268411, JLCAMDSWNZBTEE-UHFFFAOYSA-, FXUASDWKUJBTGK-UHFFFAOYSA-N, SBB063346, AKOS008908779, PS-8145, 2-trifluoromethylbenzoic acid methyl ester, SY030128, 2-trifluoromethyl-benzoic acid methyl ester, 2-(Trifluoromethyl)benzoic Acid Methyl Ester, 2-(Trifluoromethyl)benzoic acid-methyl ester, CS-0128404, M2475, Methyl alpha,alpha,alpha-Trifluoro-o-toluate, ST50408181, D91603, InChI=1/C9H7F3O2/c1-14-8(13)6-4-2-3-5-7(6)9(10,11)12/h2-5H,1H3, 2-(Trifluoromethyl)benzoic acid-methyl ester; o-Toluic acid, a,a,a-trifluoro-, methyl ester (8CI); 2-(Trifluoromethyl)benzoic acid methyl ester; Methyl 2-trifluoromethylbenzoate

Application

Methyl 2-(trifluoromethyl)benzoate is widely used as a key intermediate in the synthesis of active pharmaceutical ingredients (APIs) and specialty chemicals. Its trifluoromethyl group enhances lipophilicity and metabolic stability, making it valuable in drug discovery. This compound is also employed in agrochemical research for developing herbicides and pesticides with improved efficacy. Additionally, it serves as a precursor in material science for designing advanced polymers and coatings.

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 (16.7%): 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 (16.7%)

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