Methyl 3,4,5-trifluorobenzoate

Base Information

• Chemical Name: Methyl 3,4,5-trifluorobenzoate
• CAS No.: 773873-72-6
• Molecular Formula: C8H5F3O2
• Molecular Weight: 190.122
• Hs Code.: 2916399090
• European Community (EC) Number: 819-920-6
• DSSTox Substance ID: DTXSID00382510
• Wikidata: Q72510918
• Mol file: 773873-72-6.mol

Synonyms:methyl 3,4,5-trifluorobenzoate;773873-72-6;Methyl 3,4,5-trifluorobenzenecarboxylate;MFCD06200977;Methyl3,4,5-trifluorobenzoate;SCHEMBL1096952;DTXSID00382510;NBBPHMUHCCIOJQ-UHFFFAOYSA-N;AKOS005070729;SY041171;CS-0150845;FT-0680485;EN300-268107;5Y-0800;A865263;J-522106

Chemical Property of Methyl 3,4,5-trifluorobenzoate

Chemical Property:

• Vapor Pressure: 0.186mmHg at 25°C
• Boiling Point: 211.1oC at 760 mmHg
• Flash Point: 83.8oC
• PSA: 26.30000
• Density: 1.358g/cm3
• LogP: 1.89050
• Storage Temp.: 2-8°C
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 190.02416388
• Heavy Atom Count: 13
• Complexity: 186

Purity/Quality:

97% ^*data from raw suppliers

Methyl 3- ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Methyl 3,4,5-trifluorobenzoate

There total 1 articles about Methyl 3,4,5-trifluorobenzoate 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:

methanol (67-56-1) + 3,4,5-trifluorobenzoic acid (121602-93-5,255875-61-7) → methyl 3,4,5-trifluorobenzoate (773873-72-6)

Guidance literature:

for 80h;

Reference yield: 83.0%

methyl 3,4,5-trifluorobenzoate (773873-72-6) + (1,3-dimethylimidazol-2-ylidene)borane (1211417-77-4) → (2,6-difluoro-4-(methoxycarbonyl)phenyl)(1,3-dimethyl-1H-imidazol-3-ium-2-yl)dihydroborate

Guidance literature:

With [4,4′-bis(1,1-dimethylethyl)-2,2′-bipyridine-N1,N1′]bis{3,5-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl-κN]phenyl-κC}iridium(III) hexafluorophosphate; sodium acetate; ethyl 2-sulfanylacetate; In tetrahydrofuran; at 20 ℃; for 12h; regioselective reaction; Schlenk technique; Inert atmosphere; Sealed tube; Irradiation;

DOI:10.1002/anie.201911819

Reference yield: 59.79%

methyl 3,4,5-trifluorobenzoate (773873-72-6) + 4-bromo-phenol (106-41-2) → 4-(4-bromophenoxy)-3,5-difluoro methyl benzoate

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 120 ℃; for 12h;

upstream raw materials:

methanol

3,4,5-trifluorobenzoic acid

Downstream raw materials:

methyl 4-[3-({(tert-butoxycarbonyl)[(1R)-1-(1-naphthyl)ethyl]amino}methyl)-4-phenylpiperidin-1-yl]-3,5-difluorobenzoate

methyl 4-[4-({(tert-butoxycarbonyl)[(1R)-1-(1-naphthyl)ethyl]amino}methyl)-3-phenylpiperidin-1-yl]-3,5-difluorobenzoate

methyl 4-[(3R,4S)-3-({(tert-butoxycarbonyl)[(1R)-1-(1-naphthyl)ethyl]amino}methyl)-4-(2-fluorophenyl)piperidin-1-yl]-3,5-difluorobenzoate

4-(4-methylpiperazin-1-yl)-6-(3,4,5-trifluorophenyl)-1,3,5-triazin-2-amine

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