Ethyl (3-Trifluoromethylphenyl)glyoxylate

Base Information

• Chemical Name: Ethyl (3-Trifluoromethylphenyl)glyoxylate
• CAS No.: 110193-60-7
• Molecular Formula: C11H9F3O3
• Molecular Weight: 246.186
• Hs Code.: 2918300090
• European Community (EC) Number: 675-193-3
• DSSTox Substance ID: DTXSID60379022
• Nikkaji Number: J706.499C
• Wikidata: Q82168675
• Mol file: 110193-60-7.mol

Synonyms:110193-60-7;Ethyl (3-Trifluoromethylphenyl)glyoxylate;ethyl 2-oxo-2-[3-(trifluoromethyl)phenyl]acetate;Ethyl 2-oxo-2-(3-(trifluoromethyl)phenyl)acetate;(3-Trifluoromethylphenyl)glyoxylic acid ethyl ester;MFCD01934868;Ethyl oxo[3-(trifluoromethyl)phenyl]acetate;SCHEMBL4173911;DTXSID60379022;OYMTUYSGHGBXRS-UHFFFAOYSA-N;BBL100781;STL554575;AKOS015852666;Ethyl(3-Trifluoromethylphenyl)glyoxylate;MS-20072;Ethyl (3-trifluoromethylphenyl)glyoxy late;FT-0651593;Ethyl 2-[3-(trifluoromethyl)phenyl]glyoxylate;F11161;J-002398;Benzeneacetic acid,a-oxo-3-(trifluoromethyl)-,ethylester;Oxo-(3-trifluoromethyl-phenyl)-acetic acid ethyl ester;alpha-Oxo-3-(trifluoromethyl)benzeneacetic acid ethyl ester;(3-trifluoromethylphenyl)glyoxylic acid ethyl ester, AldrichCPR;BENZENEACETIC ACID, A-OXO-3-(TRIFLUOROMETHYL)-, ETHYLESTER

Chemical Property of Ethyl (3-Trifluoromethylphenyl)glyoxylate

Chemical Property:

• Vapor Pressure: 0.00399mmHg at 25°C
• Refractive Index: n20/D 1.4850(lit.)
• Boiling Point: 279.5 °C at 760 mmHg
• Flash Point: 119.1 °C
• PSA: 43.37000
• Density: 1.289 g/cm³
• LogP: 2.45120
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 246.05037863
• Heavy Atom Count: 17
• Complexity: 299

Purity/Quality:

99% ^*data from raw suppliers

(3-Trifluoromethylphenyl)glyoxylicAcidEthylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C(=O)C1=CC(=CC=C1)C(F)(F)F
• Use Description: 3-OXO-3-(3-TRIFLUO3-Oxo-3-(3-trifluoromethylphenyl)propionic acid ethyl ester is a chemical compound with diverse applications in various fields. In the pharmaceutical industry, it serves as a valuable intermediate compound in the synthesis of pharmaceuticals, particularly those aimed at treating pain, inflammation, and other medical conditions. Its unique chemical structure allows for the development of specific drug molecules. In the field of organic chemistry, it plays a pivotal role as a reagent, enabling the creation of complex organic compounds through various reactions. Additionally, it finds use in research and development, contributing to the exploration of new chemical reactions and potential drug candidates. However, the handling and use of this compound must adhere to safety protocols, as its chemical properties can pose hazards, making it essential to follow strict safety measures and regulations in its applications.ROMETHYLPHENYL)PROPIONIC ACID ETHYL ESTER, a specific chemical compound, serves distinct roles in various fields. In the realm of organic synthesis and medicinal chemistry, it plays a pivotal role as a valuable intermediate for the creation of complex molecules and pharmaceutical compounds, contributing to drug discovery and the development of potential therapeutic agents. In the field of agrochemicals and crop protection, this compound may find applications as a building block for the synthesis of pesticides or herbicides, aiding in the control of agricultural pests and ensuring crop health. Moreover, in chemical research and analysis, it can serve as a reference material or reagent for the detection and quantification of specific functional groups, facilitating precise chemical analysis and identification. Its applications in medicinal chemistry, agrochemicals, and analytical chemistry underscore its significance in driving innovation, scientific exploration, and potential medical and agricultural breakthroughs within these diverse domains.

Technology Process of Ethyl (3-Trifluoromethylphenyl)glyoxylate

There total 3 articles about Ethyl (3-Trifluoromethylphenyl)glyoxylate 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: 75.0%

3-(trifluoromethyl)phenylmagnesium bromide (402-26-6) + oxalic acid diethyl ester (95-92-1) → 2-(3-Trifluoromethylphenyl)-2-oxoacetic acid ethyl ester (110193-60-7)

Guidance literature:

In diethyl ether; at -78 - 10 ℃;

DOI:10.1021/jo00231a036

Reference yield: 63.0%

potassium ethyl xanthogenate (140-89-6) + 3'-(trifluoromethyl)acetophenone (349-76-8) → 2-(3-Trifluoromethylphenyl)-2-oxoacetic acid ethyl ester (110193-60-7)

Guidance literature:

With iodine; dimethyl sulfoxide; In water; at 80 ℃; for 12h; Schlenk technique;

DOI:10.1021/acs.joc.9b03272

Reference yield:

3-bromo-1-trifluoromethylbenzene (401-78-5) + oxalic acid diethyl ester (95-92-1) → 2-(3-Trifluoromethylphenyl)-2-oxoacetic acid ethyl ester (110193-60-7)

Guidance literature:

3-bromo-1-trifluoromethylbenzene; With magnesium; In diethyl ether;

oxalic acid diethyl ester; In diethyl ether; at -78 ℃;

DOI:10.1016/S0960-894X(02)00099-9

upstream raw materials:

3-(trifluoromethyl)phenylmagnesium bromide

oxalic acid diethyl ester

3-bromo-1-trifluoromethylbenzene

potassium ethyl xanthogenate

Downstream raw materials:

N-(3-(N,N-dimethylaminocarbonylphenyl))-2-oxo-2-(3-trifluoromethylphenyl)acetamide

2-oxo-2-(3-(trifluoromethyl)phenyl)acetic acid

2,2-difluoro-2-(3-(trifluoromethyl)phenyl)acetic acid ethyl ester

2,2-difluoro-2-(3-(trifluoromethyl)phenyl)acetic acid

Refernces

• 1、 Shirai, Tomohiko,Ito, Hajime,Yamamoto, Yasunori. "Cationic Ir/Me-BIPAM-catalyzed asymmetric intramolecular direct hydroarylation of α-ketoamides". supporting information. p. 2658 - 2661. Retrieved 2014/03/21.
• 2、 Dormidontov, Yu. P.,Shadrina, L. P.,Belogai, V. D.,Krokhalev, A. M.,Yakhlakova, O. M.. "Reaction of fluorine-containing organomagnesium compounds with diethyl esters of dicarboxylic acids". . p. 92 - 95. Retrieved 2007/10/02.