Description

Methyl 3-(trifluoromethyl)benzoate (CAS No. 2557-13-3) is a high-purity fluorinated aromatic ester with the molecular formula C₉H₇F₃O₂. This compound is widely utilized in organic synthesis, pharmaceutical research, and material science due to its trifluoromethyl group, which enhances electron-withdrawing properties and metabolic stability. Its IUPAC name, methyl 3-(trifluoromethyl)benzoate, reflects its structural precision. Available in >98% purity (GC), this reagent is supplied in sealed packaging under inert gas to ensure stability and longevity. Ideal for nucleophilic substitution reactions, cross-coupling reactions, and as a building block for advanced intermediates.

Properties

• CAS Number: 2557-13-3
• Complexity: 213
• IUPAC Name: methyl 3-(trifluoromethyl)benzoate
• InChI: InChI=1S/C9H7F3O2/c1-14-8(13)6-3-2-4-7(5-6)9(10,11)12/h2-5H,1H3
• InChI Key: QQHNNQCWKYFNAC-UHFFFAOYSA-N
• Exact Mass: 204.03981395
• Molecular Formula: C9H7F3O2
• Molecular Weight: 204.15
• SMILES: COC(=O)C1=CC(=CC=C1)C(F)(F)F
• Topological: 26.3
• Monoisotopic Mass: 204.03981395
• Synonyms: Methyl 3-(trifluoromethyl)benzoate, 2557-13-3, methyl m-trifluoromethylbenzoate, Benzoic acid, 3-(trifluoromethyl)-, methyl ester, Methyl, 3-trifluoromethylbenzoate, X4KFZ8W2X2, 3-trifluoromethylbenzoic acid methyl ester, DTXSID10334282, m-Toluic acid, alpha,alpha,alpha-trifluoro-, methyl ester, M-TOLUIC ACID, .ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-, METHYL ESTER, DTXCID20285372, 457-830-5, 607-745-6, Methyl 3-trifluoromethylbenzoate, 3-carbomethoxybenzotrifluoride, methyl3-(trifluoromethyl)benzoate, 3-(Trifluoromethyl)benzoic Acid Methyl Ester, methyl-3-(trifluoromethyl)benzoate, MFCD00043543, methyl m-(trifluoromethyl)benzoate, 3-(Trifluoromethyl) benzoic acid methyl ester, 3-trifluoromethyl-benzoic aic methyl ester, 3-trifluoromethyl-benzoic acid methyl ester, Methyl alpha,alpha,alpha-Trifluoro-m-toluate, UNII-X4KFZ8W2X2, m-carbomethoxybenzotrifluoride, SCHEMBL40351, SCHEMBL932257, SCHEMBL5551833, SCHEMBL6965684, 4-CF3-C6H4-COOCH3, methyl 3-trifluoromethyl benzoate, methyl-3(trifluoromethyl)benzoate, QQHNNQCWKYFNAC-UHFFFAOYSA-, NPOGEIMWQNPYDO-UHFFFAOYSA-N, methyl 3-(trifluoromethyl) benzoate, SBB007893, AKOS008908786, CS-W015430, PB42405, PS-8143, SDCCGMLS-0066267.P001, AC-23558, Methyl 3-(trifluoromethyl)benzoate, 99%, 3-(trifluoromethyl)benzoic acidmethyl ester, A5145, M1718, NS00005262, ST50306975, EN300-183225, F11226, InChI=1/C9H7F3O2/c1-14-8(13)6-3-2-4-7(5-6)9(10,11)12/h2-5H,1H3

Application

Methyl 3-(trifluoromethyl)benzoate is a versatile intermediate in pharmaceutical synthesis, particularly for constructing trifluoromethyl-substituted aromatic scaffolds. It serves as a key precursor in the development of agrochemicals, liquid crystals, and specialty polymers. Researchers also employ it in Suzuki-Miyaura and other palladium-catalyzed cross-coupling reactions due to its reactive ester group.

Safety and Hazards

GHS Hazard Statements

• H226 (87.2%): Flammable liquid and vapor [Warning Flammable liquids]
• H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (97.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (95.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

Hazard Classes and Categories

• Flam. Liq. 3 (87.2%)
• Skin Irrit. 2 (97.9%)
• Eye Irrit. 2 (97.9%)
• STOT SE 3 (95.7%)

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