7-(Trifluoromethyl)quinoxalin-2(1H)-one

Base Information

• Chemical Name: 7-(Trifluoromethyl)quinoxalin-2(1H)-one
• CAS No.: 59489-41-7
• Molecular Formula: C9H5F3N2O
• Molecular Weight: 214.147
• DSSTox Substance ID: DTXSID90579194
• Nikkaji Number: J1.303.857K
• Wikidata: Q82469639
• Mol file: 59489-41-7.mol

Synonyms:7-(Trifluoromethyl)quinoxalin-2(1H)-one;59489-41-7;7-(TRIFLUOROMETHYL)-1H-QUINOXALIN-2-ONE;7-Trifluoromethylquinoxalin-2-one;SCHEMBL11523746;DTXSID90579194;D86177;A923332

Chemical Property of 7-(Trifluoromethyl)quinoxalin-2(1H)-one

Chemical Property:

• PKA: 8.40±0.70(Predicted)
• PSA: 45.75000
• Density: 1.51±0.1 g/cm3(Predicted)
• LogP: 1.94190
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 214.03539727
• Heavy Atom Count: 15
• Complexity: 300

Purity/Quality:

97% ^*data from raw suppliers

7-(Trifluoromethyl)quinoxalin-2(1H)-one 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC2=C(C=C1C(F)(F)F)NC(=O)C=N2

Technology Process of 7-(Trifluoromethyl)quinoxalin-2(1H)-one

There total 3 articles about 7-(Trifluoromethyl)quinoxalin-2(1H)-one 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: 42.8%

Glyoxilic acid (298-12-4) + 4-(trifluoromethyl)-1,2-phenylenediamine (368-71-8) → 7-(trifluoromethyl)quinoxalin-2(1H)-one (59489-41-7) + 6-(trifluoromethyl)-2(1H)-quinoxalinone (55687-18-8)

Guidance literature:

With acetic acid; In isopropyl alcohol; at 50 ℃; for 18h;

Reference yield: 31.0%

N-(2-nitro-4-trifluoromethylphenyl)sarcosine ethyl ester (145323-36-0) → N-methyl-2-nitroso-4-(trifluoromethyl)aniline (145323-49-5) + 1-hydroxy-4-methyl-7-trifluoromethylquinoxaline-2,3-dione (145323-50-8) + 7-(trifluoromethyl)quinoxalin-2(1H)-one (59489-41-7) + 6-(trifluoromethyl)-2(1H)-quinoxalinone (55687-18-8)

Guidance literature:

With potassium carbonate; In ethanol; for 4.5h; Further byproducts given;

DOI:10.1016/S0040-4020(01)80466-X

Reference yield: 31.0%

N-(2-nitro-4-trifluoromethylphenyl)sarcosine ethyl ester (145323-36-0) → 5-trifluoromethyl-1H-benzimidazole 3-oxide (145323-51-9) + 1-hydroxy-4-methyl-7-trifluoromethylquinoxaline-2,3-dione (145323-50-8) + 7-(trifluoromethyl)quinoxalin-2(1H)-one (59489-41-7) + 6-(trifluoromethyl)-2(1H)-quinoxalinone (55687-18-8)

Guidance literature:

With potassium carbonate; In ethanol; for 4.5h; Further byproducts given;

DOI:10.1016/S0040-4020(01)80466-X

upstream raw materials:

N-(2-nitro-4-trifluoromethylphenyl)sarcosine ethyl ester

Glyoxilic acid

4-(trifluoromethyl)-1,2-phenylenediamine

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