4-(Ethoxycarbonyl)-N,N,N-trimethylbenzenaminium trifluoromethanesulfonate

Base Information

• Chemical Name: 4-(Ethoxycarbonyl)-N,N,N-trimethylbenzenaminium trifluoromethanesulfonate
• CAS No.: 124915-06-6
• Molecular Formula: C12H18NO2CF3O3S
• Molecular Weight: 0
• DSSTox Substance ID: DTXSID20558477
• Mol file: 124915-06-6.mol

Synonyms:124915-06-6;4-(Ethoxycarbonyl)-N,N,N-trimethylbenzenaminium trifluoromethanesulfonate;4-(ethoxycarbonyl)-n,n,n-trimethylanilinium trifluoromethanesulfonate;(4-ethoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate;4-(Ethoxycarbonyl)-N,N,N-trimethylbenzenaminiumtrifluoromethanesulfonate;Benzenaminium, 4-(ethoxycarbonyl)-N,N,N-trimethyl-, 1,1,1-trifluoromethanesulfonate (1:1);4-(Ethoxycarbonyl)-N,N,N-trimethylbenzenaminium triflate;C13H18F3NO5S;WLRXPMQGBKYWNJ-UHFFFAOYSA-M;SCHEMBL1965859;DTXSID20558477;MFCD17014669;AKOS016003317;DS-3711;SB83700;CS-0075370;C71983;A904648;F1905-8379;N,N,N-trimethyl-4-(ethoxy)carbonyl benzenaminium trifluoromethane sulfonate

Chemical Property of 4-(Ethoxycarbonyl)-N,N,N-trimethylbenzenaminium trifluoromethanesulfonate

Chemical Property:

• Melting Point: 114-116 °C
• PSA: 91.88000
• LogP: 3.19220
• Storage Temp.: Inert atmosphere,Room Temperature
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 357.08577833
• Heavy Atom Count: 23
• Complexity: 357

Purity/Quality:

97% ^*data from raw suppliers

4-(Ethoxycarbonyl)-N,N,N-trimethylbenzenaminiumtrifluoromethanesulfonate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)[N+](C)(C)C.C(F)(F)(F)S(=O)(=O)[O-]

Technology Process of 4-(Ethoxycarbonyl)-N,N,N-trimethylbenzenaminium trifluoromethanesulfonate

There total 1 articles about 4-(Ethoxycarbonyl)-N,N,N-trimethylbenzenaminium trifluoromethanesulfonate 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: 90.0%

ethyl p-dimethyaminolbenzoate (10287-53-3) + methyl trifluoromethanesulfonate (333-27-7) → ethyl 4-(N,N,N-trimethylammonium)-1-benzoate triflate (124915-06-6)

Guidance literature:

In diethyl ether; at 20 ℃; for 12h;

DOI:10.1002/jlcr.1910

Reference yield: 98.0%

n-butyl magnesium bromide (693-03-8) + ethyl 4-(N,N,N-trimethylammonium)-1-benzoate triflate (124915-06-6) → 4-n-butylbenzoic acid ethyl ester (85100-62-5)

Guidance literature:

With iron(III)-acetylacetonate; In tetrahydrofuran; 1-methyl-pyrrolidin-2-one; at 25 ℃; for 1h; Concentration; Inert atmosphere; Schlenk technique;

DOI:10.1016/j.tet.2013.09.039

Reference yield: 97.0%

octylmagnesium bromide (17049-49-9) + ethyl 4-(N,N,N-trimethylammonium)-1-benzoate triflate (124915-06-6) → ethyl p-n-octylbenzoate

Guidance literature:

With iron(III)-acetylacetonate; In tetrahydrofuran; 1-methyl-pyrrolidin-2-one; at 25 ℃; for 1h; Inert atmosphere; Schlenk technique;

DOI:10.1016/j.tet.2013.09.039

upstream raw materials:

ethyl p-dimethyaminolbenzoate

methyl trifluoromethanesulfonate

Downstream raw materials:

ethyl 2'-methylbiphenyl-4-carboxylate

4'-fluorobiphenyl-4-carboxylic acid ethyl ester

ethyl 4'-(trifluoromethyl)-[1,1'-biphenyl]-4-carboxylate

N-succinimidyl 4-[18F]fluorobenzoate

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