Ethyl 3,5-bis(trifluoromethyl)benzoate

Base Information

• Chemical Name: Ethyl 3,5-bis(trifluoromethyl)benzoate
• CAS No.: 96617-71-9
• Molecular Formula: C11H8 F6 O2
• Molecular Weight: 286.174
• Hs Code.: 29163900
• DSSTox Substance ID: DTXSID40369921
• Wikidata: Q82157205
• Mol file: 96617-71-9.mol

Synonyms:Ethyl 3,5-bis(trifluoromethyl)benzoate;96617-71-9;3,5-Bis-trifluoromethyl-benzoic acid ethyl ester;SCHEMBL1996172;DTXSID40369921;MFCD01320684;AKOS015852727;CS-0314383;FT-0626008;A845620

Chemical Property of Ethyl 3,5-bis(trifluoromethyl)benzoate

Chemical Property:

• Appearance/Colour: CLEAR COLOURLESS LIQUID
• Refractive Index: 1.4145-1.4165
• Boiling Point: 84/10mm
• PSA: 26.30000
• Density: 1.4002 (estimate)
• LogP: 3.90090
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 286.04284847
• Heavy Atom Count: 19
• Complexity: 300

Purity/Quality:

97% ^*data from raw suppliers

Ethyl 3,5-bis(trifluoromethyl)benzoate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 37/39-26

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethyl 3,5-bis(trifluoromethyl)benzoate

There total 3 articles about Ethyl 3,5-bis(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: 55.0%

3,5-bis(trifluoromethyl)iodobenzene (328-73-4) + formic acid ethyl ester (109-94-4) → 3,5-bis-trifluoromethylbenzoic acid ethyl ester (96617-71-9)

Guidance literature:

3,5-bis(trifluoromethyl)iodobenzene; With n-butyllithium; In tetrahydrofuran; hexane; at -78 ℃; for 0.5h;

formic acid ethyl ester; In tetrahydrofuran; hexane; at -78 ℃; for 3h;

With ethanol; iodine; potassium carbonate; In tetrahydrofuran; hexane; at -78 - 20 ℃; for 16h;

DOI:10.1016/j.tet.2012.04.016

Reference yield:

ethanol (64-17-5) + 3,5-bistrifluoromethylbenzoic acid (725-89-3) → 3,5-bis-trifluoromethylbenzoic acid ethyl ester (96617-71-9)

Guidance literature:

With sulfuric acid; for 10h; Reflux;

Reference yield:

ethanol (64-17-5) + 3,5-bis(trifluoromethyl)phenyl carboxylic acid chloride (785-56-8) → 3,5-bis-trifluoromethylbenzoic acid ethyl ester (96617-71-9)

Guidance literature:

With sulfuric acid; at 60 ℃; for 5h;

DOI:10.1021/acs.jafc.1c00088

upstream raw materials:

3,5-bis(trifluoromethyl)iodobenzene

formic acid ethyl ester

ethanol

3,5-bistrifluoromethylbenzoic acid

Downstream raw materials:

3,5-bis-(trifluoromethyl)benzoic acid hydrazide

3,5-bis(trifluoromethyl)benzoylformic acid

6-(3,5-Bis-trifluoromethyl-phenyl)-4,7-dihydro-1-thia-4,5-diaza-cyclopenta[a]-pentalene

5-(3,5-bis-trifluoromethylbenzoyl)-5,6-dihydrocyclopenta[b]thiophen-4-one

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