Description

Methyl 3-(trifluoromethoxy)benzoate (CAS No. 148438-00-0) is a high-purity fluorinated aromatic ester with the molecular formula C₉H₇F₃O₃. This specialized chemical compound features a trifluoromethoxy group (-OCF₃) at the meta position of the benzoate ring, offering unique electronic and steric properties for advanced synthetic applications. With a molecular weight of 220.15 g/mol, it is supplied as a clear, colorless to pale yellow liquid (or solid, depending on storage conditions) with >98% purity verified by GC/HPLC. Ideal for pharmaceutical intermediates, agrochemical research, and material science, this compound is packaged under inert gas to ensure stability and shipped with comprehensive analytical data (NMR, MS, FTIR). Store in a cool, dry place away from light and moisture.

Properties

• CAS Number: 148438-00-0
• Complexity: 227
• IUPAC Name: methyl 3-(trifluoromethoxy)benzoate
• InChI: InChI=1S/C9H7F3O3/c1-14-8(13)6-3-2-4-7(5-6)15-9(10,11)12/h2-5H,1H3
• InChI Key: YWSQRIKZJLRGPT-UHFFFAOYSA-N
• Exact Mass: 220.03472857
• Molecular Formula: C9H7F3O3
• Molecular Weight: 220.14
• SMILES: COC(=O)C1=CC(=CC=C1)OC(F)(F)F
• Topological: 35.5
• Monoisotopic Mass: 220.03472857
• Synonyms: methyl 3-(trifluoromethoxy)benzoate, 148438-00-0, DTXSID90333874, DTXCID00284964, 642-462-1, Methyl 3-trifluoromethoxybenzoate, Benzoic acid, 3-(trifluoromethoxy)-, methyl ester, MFCD00041005, Benzoic acid,3-(trifluoromethoxy)-, methyl ester, SCHEMBL7055657, SCHEMBL8459627, SCHEMBL21268141, YWSQRIKZJLRGPT-UHFFFAOYSA-, BBL103391, SBB063285, STL557201, AKOS015853125, CS-W014257, DS-2194, PS-7868, SY045440, METHYL-3-(TRIFLUOROMETHOXY)BENZOATE, DB-013583, ST50408059, 3-(trifluoromethyloxy)-benzoic acid methyl ester, EN300-7360899, InChI=1/C9H7F3O3/c1-14-8(13)6-3-2-4-7(5-6)15-9(10,11)12/h2-5H,1H3

Application

Methyl 3-(trifluoromethoxy)benzoate serves as a versatile building block in medicinal chemistry for the synthesis of trifluoromethoxy-containing drug candidates, leveraging its electron-withdrawing properties to modulate bioavailability. It is employed in agrochemical research to develop novel pesticides and herbicides with enhanced metabolic stability. The compound also finds use in material science as a precursor for fluorinated polymers and liquid crystals.

Safety and Hazards

GHS Hazard Statements

• H227 (16.7%): Combustible liquid [Warning Flammable liquids]
• H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]
• 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

• P210, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501

Hazard Classes and Categories

• Flam. Liq. 4 (16.7%)
• Acute Tox. 4 (16.7%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (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.