Description

Methyl 2-(trifluoromethoxy)benzoate (CAS No. 148437-99-4) is a high-purity fluorinated aromatic ester with the molecular formula C₉H₇F₃O₃. This compound is characterized by its trifluoromethoxy (-OCF₃) functional group at the ortho position of the benzoate ring, offering unique electronic and steric properties for advanced synthetic applications. It is supplied as a clear, colorless to pale yellow liquid with ≥98% purity (GC), ensuring consistency for research and industrial use. Ideal for use as a building block in pharmaceuticals, agrochemicals, and materials science, this reagent is packaged under inert gas to maintain stability. Store in a cool, dry place away from light and moisture to preserve its integrity.

Properties

• CAS Number: 148437-99-4
• Complexity: 227
• IUPAC Name: methyl 2-(trifluoromethoxy)benzoate
• InChI: InChI=1S/C9H7F3O3/c1-14-8(13)6-4-2-3-5-7(6)15-9(10,11)12/h2-5H,1H3
• InChI Key: VDJYJSUDISVNRS-UHFFFAOYSA-N
• Exact Mass: 220.03472857
• Molecular Formula: C9H7F3O3
• Molecular Weight: 220.14
• SMILES: COC(=O)C1=CC=CC=C1OC(F)(F)F
• Topological: 35.5
• Monoisotopic Mass: 220.03472857
• Synonyms: methyl 2-(trifluoromethoxy)benzoate, 148437-99-4, DTXSID80379584, DTXCID80330610, Benzoic acid, 2-(trifluoromethoxy)-, methyl ester, METHYL2-(TRIFLUOROMETHOXY)BENZOATE, methyl 2-trifluoromethoxybenzoate, MFCD00052336, SCHEMBL2649114, SCHEMBL21268159, SCHEMBL21268197, SCHEMBL21268326, CHEBI:194867, methyl 2-(triluoromethoxy)benzoate, SBB053765, AKOS015853022, PS-7869, DB-004611, CS-0081124, ST50949699, F21469

Application

Methyl 2-(trifluoromethoxy)benzoate is widely utilized as a key intermediate in the synthesis of fluorinated pharmaceuticals and agrochemicals due to its electron-withdrawing trifluoromethoxy group. It serves as a versatile precursor for cross-coupling reactions, such as Suzuki-Miyaura and Buchwald-Hartwig reactions, enabling the introduction of aromatic trifluoromethoxy motifs. Researchers also employ this compound in the development of liquid crystals and specialty polymers, leveraging its unique physicochemical properties.

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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