Ethyl 3-chloroisonicotinate

Base Information

• Chemical Name: Ethyl 3-chloroisonicotinate
• CAS No.: 211678-96-5
• Molecular Formula: C8H8ClNO2
• Molecular Weight: 185.61
• Hs Code.: 2933399990
• DSSTox Substance ID: DTXSID30376265
• Wikidata: Q82165155
• Mol file: 211678-96-5.mol

Synonyms:Ethyl 3-chloroisonicotinate;211678-96-5;Ethyl 3-chloropyridine-4-carboxylate;3-Chloroisonicotinic acid ethyl ester;3-Chloropyridine-4-carboxylic acid ethyl ester;Ethyl3-chloroisonicotinate;SCHEMBL1213901;AMY8031;DTXSID30376265;VNSAFDGQUZWUFE-UHFFFAOYSA-N;Ethyl 3-chloro-4-pyridinecarboxylate;MFCD03411706;AKOS006278604;3-Chloro-isonicotinic acid ethyl ester;DS-9557;AC-33444;CS-0042812;FT-0615427;F16293;A879223;4-Pyridinecarboxylicacid,3-chloro-,ethylester(9CI);4-Pyridinecarboxylic acid, 3-chloro-, ethyl ester

Chemical Property of Ethyl 3-chloroisonicotinate

Chemical Property:

• Vapor Pressure: 0.0219mmHg at 25°C
• Refractive Index: 1.524
• Boiling Point: 250.2 °C at 760 mmHg
• PKA: 0.91±0.18(Predicted)
• Flash Point: 105.1 °C
• PSA: 39.19000
• Density: 1.245 g/cm³
• LogP: 1.91170
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 185.0243562
• Heavy Atom Count: 12
• Complexity: 163

Purity/Quality:

98%Min ^*data from raw suppliers

Ethyl3-Chloroisonicotinate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(C=NC=C1)Cl

Technology Process of Ethyl 3-chloroisonicotinate

There total 3 articles about Ethyl 3-chloroisonicotinate 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: 94.0%

ethanol (64-17-5) → ethyl 3-chloroisonicotinate (211678-96-5)

Guidance literature:

3-chloro-isonicotinic acid; With thionyl chloride; for 2.5h; Heating / reflux;

ethanol; With N-ethyl-N,N-diisopropylamine; at 0 - 20 ℃; for 18.17h;

Reference yield: 87.0%

ethanol (64-17-5) + 3-chloro-isonicotinic acid (88912-27-0) → ethyl 3-chloroisonicotinate (211678-96-5)

Guidance literature:

With sulfuric acid; for 64h; Reflux;

Reference yield:

3-chloro-isonicotinic acid (88912-27-0) → ethyl 3-chloroisonicotinate (211678-96-5)

Guidance literature:

With sulfuric acid; In ethanol;

upstream raw materials:

ethanol

3-chloro-isonicotinic acid

Refernces

• 1、 -. "HETEROCYCLIC AMIDE DERIVATIVES AS P2X7 RECEPTOR ANTAGONISTS". Page/Page column. . Retrieved 2014/06/24.
• 2、 -. "AZA-BENZOTHIOPHENYL COMPOUNDS AND METHODS OF USE". Page/Page column 68-69. . Retrieved 2008/06/13.