3-(6-Chloropyridin-3-YL)-3-oxopropanenitrile

Base Information

• Chemical Name: 3-(6-Chloropyridin-3-YL)-3-oxopropanenitrile
• CAS No.: 314267-78-2
• Molecular Formula: C8H5ClN2O
• Molecular Weight: 180.59100
• DSSTox Substance ID: DTXSID20434848
• Nikkaji Number: J3.050.030J
• Wikidata: Q82249397
• Mol file: 314267-78-2.mol

Synonyms:314267-78-2;3-(6-CHLOROPYRIDIN-3-YL)-3-OXOPROPANENITRILE;6-Chloro-beta-oxo-3-pyridinepropanenitrile;A5694;3-(2-Chloropyridin-5-yl)-3-oxopropionitrile;SCHEMBL6033886;DTXSID20434848;MYDXNTWVXGABPR-UHFFFAOYSA-N;MFCD11519237;AKOS006239301;KL-0030;FT-0604230;3-(6-Chloropyridine-3-yl)-3-oxopropanenitrile;6-METHYL-2-OXO-3-CYCLOHEXENE-1-CARBOXYLICACIDETHYLESTER

Chemical Property of 3-(6-Chloropyridin-3-YL)-3-oxopropanenitrile

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 399.72oC at 760 mmHg
• Flash Point: 195.544oC
• PSA: 53.75000
• Density: 1.328g/cm3
• LogP: 1.83138
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 180.0090405
• Heavy Atom Count: 12
• Complexity: 220

Purity/Quality:

97% ^*data from raw suppliers

3-(6-Chloropyridin-3-yl)-3-oxopropanenitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=NC=C1C(=O)CC#N)Cl

Technology Process of 3-(6-Chloropyridin-3-YL)-3-oxopropanenitrile

There total 1 articles about 3-(6-Chloropyridin-3-YL)-3-oxopropanenitrile 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:

(6-chloro-pyridin-3-yl)-imidazol-1-yl-methanone + cyanoacetic acid tert-butyl ester (1116-98-9) → 3-(2-Chloropyridin-5-yl)-3-oxopropionitrile (314267-78-2)

Guidance literature:

cyanoacetic acid tert-butyl ester; With sodium hydride; In tetrahydrofuran; at 0 ℃; for 0.75h;

(6-chloro-pyridin-3-yl)-imidazol-1-yl-methanone; In tetrahydrofuran; at -78 - 20 ℃;

With sodium hydrogen sulfate; water; In tetrahydrofuran; ethyl acetate;

upstream raw materials:

cyanoacetic acid tert-butyl ester

Refernces