Ethyl 3-(trifluoromethyl)quinoxaline-2-carboxylate

Base Information

• Chemical Name: Ethyl 3-(trifluoromethyl)quinoxaline-2-carboxylate
• CAS No.: 3885-40-3
• Molecular Formula: C₁₂H₉F₃N₂O₂
• Molecular Weight: 270.211
• Hs Code.: 2933998090
• European Community (EC) Number: 692-905-8
• DSSTox Substance ID: DTXSID70572022
• Nikkaji Number: J2.861.072F
• Wikidata: Q82460245
• Mol file: 3885-40-3.mol

Synonyms:ethyl 3-(trifluoromethyl)quinoxaline-2-carboxylate;3885-40-3;DTXSID70572022;HBIZLJRVCDTEIZ-UHFFFAOYSA-N;MFCD08690765;AKOS000320479;AG-0704;CS-0452093;ethyl3-(trifluoromethyl)quinoxaline-2-carboxylate;J-520822

Chemical Property of Ethyl 3-(trifluoromethyl)quinoxaline-2-carboxylate

Chemical Property:

• PSA: 52.08000
• LogP: 2.82530
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 270.06161202
• Heavy Atom Count: 19
• Complexity: 335

Purity/Quality:

98%min ^*data from raw suppliers

Ethyl 3-(trifluoromethyl)quinoxaline-2-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=NC2=CC=CC=C2N=C1C(F)(F)F
• Uses: Ethyl 3-(Trifluoromethyl)quinoxaline-2-carboxylate could be a useful trifluoromethylating reagent.

Technology Process of Ethyl 3-(trifluoromethyl)quinoxaline-2-carboxylate

There total 7 articles about Ethyl 3-(trifluoromethyl)quinoxaline-2-carboxylate 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: 93.0%

Ethyl 2-Bromo-4,4,4-trifluoro-3-oxobutanoate (4544-43-8) + 1,2-diamino-benzene (95-54-5) → 3-(trifluoromethyl)quinoxaline-2-carboxylic acid ethyl ester (3885-40-3)

Guidance literature:

With 1-butyl-3-methylimidazolium Tetrafluoroborate; at 20 ℃; for 0.75h; Ionic liquid;

DOI:10.1016/j.tetlet.2010.05.099

Reference yield: 80.0%

1,2-diamino-benzene (95-54-5) + ethyl 4,4,4-trifluoroacetoacetate (372-31-6) → 3-(trifluoromethyl)quinoxaline-2-carboxylic acid ethyl ester (3885-40-3)

Guidance literature:

With N-Bromosuccinimide; In water; at 70 ℃;

DOI:10.1016/j.tetlet.2011.03.110

Reference yield: 70.0%

1,2-diamino-benzene (95-54-5) + 4,4,4-Trifluoro-2-(hydroxyimino)-3-oxobutanoic acid, ethyl ester → 3-(trifluoromethyl)quinoxaline-2-carboxylic acid ethyl ester (3885-40-3)

Guidance literature:

In methanol; for 1h; Heating;

upstream raw materials:

1,2-diamino-benzene

Ethyl 2-Bromo-4,4,4-trifluoro-3-oxobutanoate

ethyl 4,4,4-trifluoroacetoacetate

ethyl 4,4,4-trifluoro-2-(hydroxyimino)-3-oxobutanoate

Downstream raw materials:

3-(trifluoromethyl)quinoxaline-2-carboxylic acid

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