Description

Methyl 4-(trifluoromethyl)benzoate (CAS No. 2967-66-0) 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 reactivity and stability. It is supplied as a clear, colorless to pale yellow liquid with a characteristic ester-like odor. Suitable for use as a building block in the synthesis of advanced intermediates, Methyl 4-(trifluoromethyl)benzoate is rigorously tested for quality, ensuring ≥98% purity (GC). Packaged under inert gas to maintain stability, this product is ideal for researchers requiring precise and reliable reagents for fluorochemical applications.

Properties

• CAS Number: 2967-66-0
• Complexity: 205
• IUPAC Name: methyl 4-(trifluoromethyl)benzoate
• InChI: InChI=1S/C9H7F3O2/c1-14-8(13)6-2-4-7(5-3-6)9(10,11)12/h2-5H,1H3
• InChI Key: VAZWXPJOOFSNLB-UHFFFAOYSA-N
• Exact Mass: 204.03981395
• Molecular Formula: C9H7F3O2
• Molecular Weight: 204.15
• SMILES: COC(=O)C1=CC=C(C=C1)C(F)(F)F
• Topological: 26.3
• Monoisotopic Mass: 204.03981395
• Synonyms: Methyl 4-(trifluoromethyl)benzoate, 2967-66-0, DTXSID60334353, DTXCID70285443, 627-634-6, Methyl 4-trifluoromethylbenzoate, Benzoic acid, 4-(trifluoromethyl)-, methyl ester, methyl-4-(trifluoromethyl)benzoate, 4-(Trifluoromethyl)benzoic Acid Methyl Ester, MFCD00042324, Methyl-4-trifluoromethylbenzoate, 3-CF3-C6H4-COOCH3, 4-trifluoromethyl-benzoic acid methyl ester, Methyl4-(Trifluoromethyl)benzoate, Methyl alpha,alpha,alpha-Trifluoro-p-toluate, 7N7Z9DHH5P, SCHEMBL385370, methyl p-trifluoromethylbenzoate, SCHEMBL6968021, 4-Methoxycarbonylbenzotrifluoride, CHEMBL4637256, SCHEMBL17046292, XQANEVIRJUMTRG-UHFFFAOYSA-N, SBB063996, AKOS005259455, CS-W015431, PS-8144, 4-trifluoromethylbenzoic acid methyl ester, AC-24970, Methyl 4-(trifluoromethyl)benzoate, 99%, DB-047622, M1498, ST50306866, EN300-28647, F0001-0918, p-Toluic acid, alpha,alpha,alpha-trifluoro-, methyl ester, p-Toluic acid, alpha,alpha,alpha-trifluoro-, methyl ester (6CI,8CI); 4-Methoxycarbonylbenzotrifluoride; 4-Trifluoromethylbenzoic acid methyl ester; Methyl p-(trifluoromethyl)benzoate

Application

Methyl 4-(trifluoromethyl)benzoate serves as a versatile intermediate in the synthesis of pharmaceuticals, agrochemicals, and specialty materials. Its trifluoromethyl group is particularly valuable in drug discovery for modulating lipophilicity and metabolic stability. This compound is also employed in the development of liquid crystals and advanced polymers. Researchers utilize it in cross-coupling reactions and as a precursor for fluorinated ligands in catalysis.

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 (95.8%): 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 (95.8%)

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