Benzenecarboximidic acid, 3-(trifluoromethyl)-, ethyl ester

Base Information

• Chemical Name: Benzenecarboximidic acid, 3-(trifluoromethyl)-, ethyl ester
• CAS No.: 55308-43-5
• Molecular Formula: C10H10F3NO
• Molecular Weight: 217.191
• DSSTox Substance ID: DTXSID30369637
• Nikkaji Number: J1.575.608J
• Wikidata: Q82156851
• Mol file: 55308-43-5.mol

Synonyms:Benzenecarboximidic acid, 3-(trifluoromethyl)-, ethyl ester;55308-43-5;ethyl 3-(trifluoromethyl)benzenecarboximidate;Maybridge1_007136;SCHEMBL5230538;DTXSID30369637;MSPACYWIFXGSMT-UHFFFAOYSA-N;CCG-244794;3-(Trifluoromethyl)benzimidic acid ethyl ester

Chemical Property of Benzenecarboximidic acid, 3-(trifluoromethyl)-, ethyl ester

Chemical Property:

• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 217.07144843
• Heavy Atom Count: 15
• Complexity: 227

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Benzenecarboximidic acid, 3-(trifluoromethyl)-, ethyl ester

There total 1 articles about Benzenecarboximidic acid, 3-(trifluoromethyl)-, ethyl ester 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: 84.0%

ethanol (64-17-5) + 3-trifluoromethylbenzonitrile (368-77-4) → O-ethyl 3-trifluoromethylbenzimidate (55308-43-5)

Guidance literature:

With hydrogenchloride; In chloroform; at -5 ℃;

DOI:10.1002/jhet.5570290454

Reference yield: 92.0%

O-ethyl 3-trifluoromethylbenzimidate (55308-43-5) + 3-phenyl-5H-1,4,2-dioxazol-5-one (19226-36-9) → 4-ethoxy-2-phenyl-6-(trifluoromethyl)quinazoline

Guidance literature:

With silver hexafluoroantimonate; carbonyl(pentamethylcyclopentadienyl)cobalt diiodide; sodium acetate; In 1,2-dichloro-ethane; at 60 ℃; for 12h; Inert atmosphere; Sealed tube;

DOI:10.1021/acs.orglett.6b00716

Reference yield: 92.0%

O-ethyl 3-trifluoromethylbenzimidate (55308-43-5) → O-ethyl 3-trifluoromethylbenzothioate (143703-89-3)

Guidance literature:

With hydrogen sulfide; In pyridine; at 0 ℃; for 2h;

DOI:10.1002/jhet.5570290454

upstream raw materials:

ethanol

3-trifluoromethylbenzonitrile

Downstream raw materials:

9,10-Diethoxy-4-(3-trifluoromethyl-phenyl)-1,6,7,11b-tetrahydro-pyrimido[6,1-a]isoquinolin-2-one

O-ethyl 3-trifluoromethylbenzothioate

9,10-Dimethoxy-4-(3-trifluoromethyl-phenyl)-1,6,7,11b-tetrahydro-pyrimido[6,1-a]isoquinolin-2-one

4-[5-(3-Trifluoromethyl-phenyl)-[1,3,4]oxadiazol-2-yl]-pyridine

Refernces

• 1、 Lv, Ningning,Liu, Yue,Xiong, Chunhua,Liu, Zhanxiang,Zhang, Yuhong. "Cobalt-Catalyzed Oxidant-Free Spirocycle Synthesis by Liberation of Hydrogen". supporting information. p. 4640 - 4643. Retrieved 2017/09/12.