3-Chloro-5-(2-chlorophenyl)-1,2-thiazole-4-carbonitrile

Base Information

• Chemical Name: 3-Chloro-5-(2-chlorophenyl)-1,2-thiazole-4-carbonitrile
• CAS No.: 28989-25-5
• Molecular Formula: C10H4 Cl2 N2 S
• Molecular Weight: 255.127
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID10381594
• Wikidata: Q82172501
• Mol file: 28989-25-5.mol

Synonyms:28989-25-5;3-chloro-5-(2-chlorophenyl)-1,2-thiazole-4-carbonitrile;3-chloro-5-(2-chlorophenyl)isothiazole-4-carbonitrile;4-Isothiazolecarbonitrile, 3-chloro-5-(2-chlorophenyl)-;4-Isothiazolecarbonitrile,3-chloro-5-(2-chlorophenyl)-;DTXSID10381594

Chemical Property of 3-Chloro-5-(2-chlorophenyl)-1,2-thiazole-4-carbonitrile

Chemical Property:

• Vapor Pressure: 0.000509mmHg at 25°C
• Boiling Point: 313°C at 760 mmHg
• Flash Point: 143.1°C
• PSA: 64.92000
• Density: 1.54g/cm³
• LogP: 3.98858
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 253.9472247
• Heavy Atom Count: 15
• Complexity: 278

Purity/Quality:

99% ^*data from raw suppliers

3-CHLORO-5-(2-CHLOROPHENYL)ISOTHIAZOLE-4-CARBONITRILE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)C2=C(C(=NS2)Cl)C#N)Cl

Technology Process of 3-Chloro-5-(2-chlorophenyl)-1,2-thiazole-4-carbonitrile

There total 2 articles about 3-Chloro-5-(2-chlorophenyl)-1,2-thiazole-4-carbonitrile 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: 89.0%

2-Chlorobenzeneboronic acid (3900-89-8) + 3,5-dichloro-4-cyano isothiazole (2120-82-3) → 3-chloro-5-(2-chlorophenyl)-4-isothiazolecarbonitrile (28989-25-5)

Guidance literature:

With potassium fluoride; 18-crown-6 ether; palladium diacetate; In toluene; at 110 ℃; for 77h;

DOI:10.1039/b306005e

Reference yield:

o-chlorobenzylidene malononitrile (2698-41-1) → 3-chloro-5-(2-chlorophenyl)-4-isothiazolecarbonitrile (28989-25-5)

Guidance literature:

With disulfur dichloride;

DOI:10.1016/S0040-4039(01)98570-3

Reference yield: 87.0%

3-chloro-5-(2-chlorophenyl)-4-isothiazolecarbonitrile (28989-25-5) → 3-amino-5-(2-chlorophenyl)-1H-pyrazole-4-carbonitrile (421558-53-4)

Guidance literature:

With hydrazine; at 20 ℃; for 0.25h;

DOI:10.1016/j.tet.2009.06.041

upstream raw materials:

o-chlorobenzylidene malononitrile

2-Chlorobenzeneboronic acid

3,5-dichloro-4-cyano isothiazole

Downstream raw materials:

3-amino-5-(2-chlorophenyl)-1H-pyrazole-4-carbonitrile