Methyl 2-fluoro-5-(trifluoromethyl)benzoate

Base Information

• Chemical Name: Methyl 2-fluoro-5-(trifluoromethyl)benzoate
• CAS No.: 556112-92-6
• Molecular Formula: C9H6F4O2
• Molecular Weight: 222.14
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID90585917
• Wikidata: Q82477934
• Mol file: 556112-92-6.mol

Synonyms:methyl 2-fluoro-5-(trifluoromethyl)benzoate;556112-92-6;methyl 2-fluoro-5-(trifluoromethyl)benzenecarboxylate;Mthyl 2-fluoro-5-(trifluoromethyl)benzoate;MFCD06203706;Methyl2-fluoro-5-(trifluoromethyl)benzoate;SCHEMBL284138;Methyl 2-fluoro-5-(trifluoromethyl)-benzenecarboxylate;DTXSID90585917;CL8541;AKOS005069606;SY108003;CS-0042014;METHYL 2-FLUORO-5-TRIFLUOROMETHYLBENZOATE;A870148;11Y-0828;3-(Ethoxycarbonyl)-4-fluorobenzotrifluoride

Chemical Property of Methyl 2-fluoro-5-(trifluoromethyl)benzoate

Chemical Property:

• Boiling Point: 216.4±40.0 °C(Predicted)
• PSA: 26.30000
• Density: 1.345±0.06 g/cm3(Predicted)
• LogP: 2.63110
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 222.03039208
• Heavy Atom Count: 15
• Complexity: 239

Purity/Quality:

99%, ^*data from raw suppliers

Methyl2-Fluoro-5-(trifluoromethyl)benzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=C(C=CC(=C1)C(F)(F)F)F

Technology Process of Methyl 2-fluoro-5-(trifluoromethyl)benzoate

There total 2 articles about Methyl 2-fluoro-5-(trifluoromethyl)benzoate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 56.0%

methanol (67-56-1) + 2-fluoro-5-(trifluoromethyl)benzoic acid (115029-23-7) → 2-fluoro-5-trifluoromethylbenzoic acid methyl ester (556112-92-6)

Guidance literature:

With thionyl chloride; at 0 - 30 ℃; for 16h;

Reference yield: 8.0%

2-fluoro-5-(trifluoromethyl)benzoic acid (115029-23-7) + methyl iodide (74-88-4) → 2-fluoro-5-trifluoromethylbenzoic acid methyl ester (556112-92-6)

Guidance literature:

With potassium carbonate; In acetonitrile; at 20 ℃;

Reference yield: 91.0%

2-fluoro-5-trifluoromethylbenzoic acid methyl ester (556112-92-6) + acetonitrile (75-05-8,26809-02-9) → 3-(2-fluoro-5-(trifluoromethyl)phenyl)-3-oxopropanenitrile

Guidance literature:

acetonitrile; With n-butyllithium; In tetrahydrofuran; at -78 ℃; for 1.03333h; Inert atmosphere;

2-fluoro-5-trifluoromethylbenzoic acid methyl ester; In tetrahydrofuran; at -78 - 20 ℃; for 2.5h; Inert atmosphere;

DOI:10.1021/acs.jmedchem.0c01777

upstream raw materials:

2-fluoro-5-(trifluoromethyl)benzoic acid

methyl iodide

methanol

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