Benzoic acid, 3,4-dichloro-, 4-cyano-2,3,5,6-tetrachlorophenyl ester

Base Information

• Chemical Name: Benzoic acid, 3,4-dichloro-, 4-cyano-2,3,5,6-tetrachlorophenyl ester
• CAS No.: 67205-64-5
• Molecular Formula: C14H3Cl6NO2
• Molecular Weight: 429.8971
• NSC Number: 316469
• DSSTox Substance ID: DTXSID40217514
• Wikidata: Q83094051
• ChEMBL ID: CHEMBL3248199

Synonyms:67205-64-5;Benzoic acid, 3,4-dichloro-, 4-cyano-2,3,5,6-tetrachlorophenyl ester;BRN 2605550;NSC316469;4-Cyano-2,3,5,6-tetrachlorophenyl 3,4-dichlorobenzoate;CHEMBL3248199;DTXSID40217514;NSC 316469;NSC-316469

Chemical Property of Benzoic acid, 3,4-dichloro-, 4-cyano-2,3,5,6-tetrachlorophenyl ester

Chemical Property:

• Vapor Pressure: 4.7E-14mmHg at 25°C
• Boiling Point: 593.5°Cat760mmHg
• Flash Point: 312.7°C
• Density: 1.75g/cm³
• XLogP3: 6.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 428.826544
• Heavy Atom Count: 23
• Complexity: 481

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(=O)OC2=C(C(=C(C(=C2Cl)Cl)C#N)Cl)Cl)Cl)Cl

Technology Process of Benzoic acid, 3,4-dichloro-, 4-cyano-2,3,5,6-tetrachlorophenyl ester

There total 2 articles about Benzoic acid, 3,4-dichloro-, 4-cyano-2,3,5,6-tetrachlorophenyl ester 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:

pentachlorobenzonitrile (20925-85-3) → 3,4-Dichloro-benzoic acid 2,3,5,6-tetrachloro-4-cyano-phenyl ester (67205-64-5)

Guidance literature:

Multi-step reaction with 2 steps

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

DOI:10.1021/jm00207a013

Reference yield:

4-hydroxytetrachlorobenzonitrile (3336-23-0) + 3,4-dichlorobenzoyl chloride (3024-72-4) → 3,4-Dichloro-benzoic acid 2,3,5,6-tetrachloro-4-cyano-phenyl ester (67205-64-5)

Guidance literature:

DOI:10.1021/jm00207a013

upstream raw materials:

4-hydroxytetrachlorobenzonitrile

3,4-dichlorobenzoyl chloride

pentachlorobenzonitrile

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