Pentachlorobenzonitrile

Base Information

• Chemical Name: Pentachlorobenzonitrile
• CAS No.: 20925-85-3
• Molecular Formula: C7Cl5N
• Molecular Weight: 275.349
• Hs Code.: 2926909090
• European Community (EC) Number: 620-151-1
• UNII: AT5H4XYT8P
• DSSTox Substance ID: DTXSID40175084
• Nikkaji Number: J73.108K
• Wikidata: Q27274107
• Mol file: 20925-85-3.mol

Synonyms:pentachlorobenzonitrile

Chemical Property of Pentachlorobenzonitrile

Chemical Property:

• Vapor Pressure: 0.000153mmHg at 25°C
• Melting Point: 188-191 °C
• Refractive Index: 1.629
• Boiling Point: 331.7 °C at 760 mmHg
• Flash Point: 142.8 °C
• PSA: 23.79000
• Density: 1.76 g/cm³
• LogP: 4.82528
• Storage Temp.: 2-8°C
• Solubility.: soluble in Chloroform
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 274.844387
• Heavy Atom Count: 13
• Complexity: 220

Purity/Quality:

98% ^*data from raw suppliers

2,3,4,5,6-Pentachlorobenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl

Technology Process of Pentachlorobenzonitrile

There total 5 articles about Pentachlorobenzonitrile 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: 99.6%

benzonitrile (100-47-0) → pentachlorobenzonitrile (20925-85-3)

Guidance literature:

With chlorine; pyrographite; at 230 - 250 ℃; Reagent/catalyst; Inert atmosphere; Large scale;

Reference yield: 30.0%

2,3,4,5,6-pentachloroaniline (527-20-8) → pentachlorobenzonitrile (20925-85-3) + pentachlorobenzene (608-93-5) + hexachlorobenzene (118-74-1,67471-27-6) + Quintozene (82-68-8)

Guidance literature:

With tert.-butylnitrite; In dimethyl sulfoxide; at 60 ℃; for 1.5h; Title compound not separated from byproducts;

DOI:10.1016/0040-4020(96)00331-6

Reference yield: 30.0%

2,3,4,5,6-pentachloroaniline (527-20-8) + copper(I) cyanide (544-92-3) → pentachlorobenzonitrile (20925-85-3) + pentachlorobenzene (608-93-5) + hexachlorobenzene (118-74-1,67471-27-6) + Quintozene (82-68-8)

Guidance literature:

With tert.-butylnitrite; In dimethyl sulfoxide; at 60 ℃; for 1.5h; Title compound not separated from byproducts;

DOI:10.1016/0040-4020(96)00331-6

upstream raw materials:

benzonitrile

2,3,4,5,6-pentachloroaniline

copper(I) cyanide

Downstream raw materials:

4-hydroxytetrachlorobenzonitrile

2,3,5,6-Tetrachlor-4-mercapto-benzonitril

Propionic acid 2,3,5,6-tetrachloro-4-cyano-phenyl ester

Isobutyric acid 2,3,5,6-tetrachloro-4-cyano-phenyl ester

Refernces

• 1、 -. "Production method of high-purity pentachlorobenzene nitrile". Paragraph 0031-0048. . Retrieved 2019/07/31.
• 2、 Giumanini, Angelo G.,Verardo, Giancarlo,Geatti, Paola,Strazzolini, Paolo. "Aprotic diazotization in the presence of cuprous cyanide". . p. 7137 - 7148. Retrieved 2007/10/03.