Pentachlorobenzene

Base Information

• Chemical Name: Pentachlorobenzene
• CAS No.: 608-93-5
• Molecular Formula: C6H Cl5
• Molecular Weight: 250.339
• Hs Code.: 2903999090
• European Community (EC) Number: 210-172-0
• ICSC Number: 0531
• NSC Number: 1857
• UN Number: 3077
• UNII: D62GWO6832
• DSSTox Substance ID: DTXSID7024247
• Wikipedia: Pentachlorobenzene
• Wikidata: Q425468
• Metabolomics Workbench ID: 52459
• ChEMBL ID: CHEMBL44628
• Mol file: 608-93-5.mol

Synonyms:pentachlorobenzene

Chemical Property of Pentachlorobenzene

Chemical Property:

• Vapor Pressure: 0.00783mmHg at 25°C
• Melting Point: 84-87 °C(lit.)
• Refractive Index: 1.5522 (estimate)
• Boiling Point: 275-277 °C(lit.)
• Flash Point: 131.6°C
• PSA: 0.00000
• Density: 1.609 g/mL at 25 °C(lit.)
• LogP: 4.95360
• Storage Temp.: 0-6°C
• Solubility.: Very soluble in ether (Sax and Lewis, 1987)
• Water Solubility.: 1.332mg/L(25 oC)
• XLogP3: 5.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 249.849138
• Heavy Atom Count: 11
• Complexity: 125
• Transport DOT Label: Class 9

Purity/Quality:

98%min ^*data from raw suppliers

1,2,3,4,5-Pentachlorobenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,Xn,N
• Hazard Codes: F,Xn,N
• Statements: 11-22-50/53-40-67-36/37/38
• Safety Statements: 41-46-50-60-61-36/37-24/25-23

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Halogenated Monoaromatics
• Canonical SMILES: C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl
• Inhalation Risk: A harmful contamination of the air will not or will only very slowly be reached on evaporation of this substance at 20 °C; on spraying or dispersing, however, much faster.
• Effects of Long Term Exposure: The substance may have effects on the liver. This may result in liver impairment. Animal tests show that this substance possibly causes toxicity to human reproduction or development.
• Uses: It was used to prepare tetrachlorobenzene by photolysis. Agrochemical researc

Technology Process of Pentachlorobenzene

There total 100 articles about Pentachlorobenzene 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: 100.0%

perchloro(2,2'-biphenylene)diphenylsilane (128083-20-5) → pentachlorobenzene (608-93-5) + PCB 194 (35694-08-7)

Guidance literature:

With sodium hydroxide; In tetrahydrofuran; for 5h; Heating;

DOI:10.1016/0022-328X(90)80062-5

Reference yield: 90.0%

1-bromo-2,3,4,5,6-pentachlorobenzene (13074-96-9) → pentachlorobenzene (608-93-5)

Guidance literature:

With phenylmagnesium bromide; In tetrahydrofuran; for 13h; Ambient temperature;

DOI:10.1021/jo00350a018

Reference yield: 64.0%

carbon dioxide (124-38-9,18923-20-1) + hexachlorobenzene (118-74-1,67471-27-6) → Dactal (2136-79-0) + pentachlorobenzene (608-93-5) + 2,4,5,6-tetrachloro-1,3-benzenedicarboxylic acid (7401-89-0) + perchlorobenzoic acid (1012-84-6)

Guidance literature:

With tetrabutylammomium bromide; In N,N-dimethyl-formamide; at -5 - 0 ℃; Further byproducts given; Electrochemical reaction;

DOI:10.1135/cccc20000862

upstream raw materials:

tetrachloromethane

acetic acid-(2,3,5,6-tetrachloro-N-nitro-anilide)

1,2,4,5-tetrachlorobenzene

1H,3H-hexachloro-hexa-1,3,5-triene

Downstream raw materials:

S-(2,3,5,6-tetrachloro-phenyl)-L-cysteine

2,3,5,6-tetrachlorophenol

2,3,4,5-tetrachlorophenol

Quintozene

Refernces

• 1、 Zacheis, George Adam,Gray, Kimberly A.,Kamat, Prashant V.. "Radiation induced catalytic dechlorination of hexachlorobenzene on oxide surfaces". . p. 4715 - 4720. Retrieved 2001.
• 2、 Burukin, A. S.,Vasil’ev, A. A.,Zhdankina, G. M.,Zlotin, S. G.. "Suzuki cross-coupling of hexachlorobenzene promoted by the Buchwald ligands". . p. 169 - 172. Retrieved 2022/02/17.
• 3、 Chen, Wei-Fang,Pan, Ling,Chen, Li-Fang,Wang, Qiong,Yan, Chang-Cheng. "Dechlorination of hexachlorobenzene by nano zero-valent iron/activated carbon composite: Iron loading, kinetics and pathway". . p. 46689 - 46696. Retrieved 2014/12/11.