Ethyl 4-chlorobenzimidate

Base Information

• Chemical Name: Ethyl 4-chlorobenzimidate
• CAS No.: 40546-41-6
• Molecular Formula: C9H10 Cl N O . Cl H
• Molecular Weight: 220.098
• Hs Code.: 2925290090
• DSSTox Substance ID: DTXSID00443014
• Nikkaji Number: J1.575.612H
• Wikidata: Q82260682
• Mol file: 40546-41-6.mol

Synonyms:Ethyl 4-chlorobenzimidate;827-72-5;4-CHLORO-BENZIMIDIC ACID ETHYL ESTER;Benzenecarboximidic acid, 4-chloro-, ethyl ester;4-chlorobenzimidic acid ethyl ester;ETHYL 4-CHLOROBENZENECARBOXIMIDATE;4-Chlorobenzimidoyl Ethyl Ether Hydrochloride;SCHEMBL1220000;DTXSID00443014;XHYSKFPWUYZGCV-UHFFFAOYSA-N;AKOS010211567;FT-0733253

Chemical Property of Ethyl 4-chlorobenzimidate

Chemical Property:

• PSA: 33.08000
• LogP: 3.60360
• Storage Temp.: -20°C Freezer
• Solubility.: Chloroform
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 183.0450916
• Heavy Atom Count: 12
• Complexity: 153

Purity/Quality:

99%min ^*data from raw suppliers

4-ChlorobenzimidoylEthylEtherHydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=N)C1=CC=C(C=C1)Cl
• Uses: 4-Chlorobenzimidoyl Ethyl Ether Hydrochloride is a useful reagent in the synthesis of novel 3,5-disubstituted-1,2,4-triazoles and for evaluating antibacterial, antiurease and antioxidant activity.

Technology Process of Ethyl 4-chlorobenzimidate

There total 6 articles about Ethyl 4-chlorobenzimidate 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: 81.2%

→ ethyl-4-chlorobenzimidate hydrochloride (40546-41-6)

Guidance literature:

With hydrogenchloride; at 0 - 5 ℃; for 48h;

Reference yield:

4-Cyanochlorobenzene (623-03-0) + ethanol (64-17-5) → ethyl-4-chlorobenzimidate hydrochloride (40546-41-6)

Guidance literature:

With hydrogenchloride; at 20 ℃;

DOI:10.1016/S0960-894X(02)01061-2

Reference yield:

4-Cyanochlorobenzene (623-03-0) → ethyl-4-chlorobenzimidate hydrochloride (40546-41-6)

Guidance literature:

In diethyl ether; ethanol;

upstream raw materials:

4-Cyanochlorobenzene

ethanol

4-chlorobenzaldehyde

4-chlorobenzaldoxime

Downstream raw materials:

3-[5-(4-Chloro-phenyl)-[1,3,4]oxadiazol-2-yl]-1H-indole

3-(4-chlorophenyl)-6-methyl-1,2,4,5-tetrazine

4-chlorobenzimidic acid ethyl ester

methyl 2-(4-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

Refernces

• 1、 Ma, Fei,Li, Jie,Zhang, Shuning,Gu, Yuang,Tan, Tingting,Chen, Wanting,Wang, Shuyue,Ma, Peixiang,Xu, Hongtao,Yang, Guang,Lerner, Richard A.. "DNA-Encoded Libraries: Hydrazide as a Pluripotent Precursor for On-DNA Synthesis of Various Azole Derivatives". supporting information. p. 8214 - 8220. Retrieved 2021/05/03.
• 2、 Barker, Courtney A.,Allison, Sarah E.,Zlitni, Soumaya,Nguyen, Nick Duc,Das, Rahul,Melacini, Giuseppe,Capretta, Alfredo A.,Brown, Eric D.. "Degradation of MAC13243 and studies of the interaction of resulting thiourea compounds with the lipoprotein targeting chaperone LolA". supporting information. p. 2426 - 2431. Retrieved 2013/05/21.