1,3-Benzenedicarbonitrile, 4-hydroxy-2,5,6-trichloro-, propionate

Base Information

• Chemical Name: 1,3-Benzenedicarbonitrile, 4-hydroxy-2,5,6-trichloro-, propionate
• CAS No.: 67205-35-0
• Molecular Formula: C11H5Cl3N2O2
• Molecular Weight: 303.5286
• DSSTox Substance ID: DTXSID60217490
• Nikkaji Number: J149.281K
• Wikidata: Q83094022
• ChEMBL ID: CHEMBL3248155

Synonyms:67205-35-0;1,3-Benzenedicarbonitrile, 4-hydroxy-2,5,6-trichloro-, propionate;4-Hydroxy-2,5,6-trichloroisophthalonitrile, propionate;4-Hydroxy-2,5,6-trichloro-1,3-benzenedicarbonitrile, propionate;C11H5Cl3N2O;CHEMBL3248155;Propionic acid 3,5,6-trichloro-2,4-dicyanophenyl ester;C11-H5-Cl3-N2-O;DTXSID60217490;LS-29701;1,3-Benzenedicarbonitrile, 2,4,5-trichloro-6-(1-oxopropoxy)-

Chemical Property of 1,3-Benzenedicarbonitrile, 4-hydroxy-2,5,6-trichloro-, propionate

Chemical Property:

• Vapor Pressure: 1.78E-07mmHg at 25°C
• Boiling Point: 426.3°Cat760mmHg
• Flash Point: 211.6°C
• PSA: 73.88000
• Density: 1.55g/cm³
• LogP: 3.70556
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 301.941660
• Heavy Atom Count: 18
• Complexity: 425

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(=O)OC1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)C#N

Technology Process of 1,3-Benzenedicarbonitrile, 4-hydroxy-2,5,6-trichloro-, propionate

There total 2 articles about 1,3-Benzenedicarbonitrile, 4-hydroxy-2,5,6-trichloro-, propionate 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:

chlorothalonil (1897-45-6) → Propionic acid 2,3,5-trichloro-4,6-dicyano-phenyl ester (67205-35-0)

Guidance literature:

Multi-step reaction with 2 steps

1: (i) NaOAc, DMF, (ii) aq. HCl

DOI:10.1021/jm00207a013

Reference yield:

1,3-dicyano-4-hydroxy-2,5,6-trichlorobenzene (28343-61-5) + propionyl chloride (79-03-8) → Propionic acid 2,3,5-trichloro-4,6-dicyano-phenyl ester (67205-35-0)

Guidance literature:

DOI:10.1021/jm00207a013

upstream raw materials:

1,3-dicyano-4-hydroxy-2,5,6-trichlorobenzene

propionyl chloride

chlorothalonil

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