1,2,4,5-Tetrachlorobenzene

Base Information

• Chemical Name: 1,2,4,5-Tetrachlorobenzene
• CAS No.: 95-94-3
• Molecular Formula: C6H2Cl4
• Molecular Weight: 215.894
• Hs Code.: 29036990
• European Community (EC) Number: 202-466-2
• ICSC Number: 0676
• NSC Number: 27003
• UN Number: 3077
• UNII: 5N27529KGH
• DSSTox Substance ID: DTXSID7024320
• Nikkaji Number: J3.573D
• Wikidata: Q2557079
• Metabolomics Workbench ID: 55465
• ChEMBL ID: CHEMBL45428
• Mol file: 95-94-3.mol

Synonyms:1,2,4,5-tetrachlorobenzene

Chemical Property of 1,2,4,5-Tetrachlorobenzene

Chemical Property:

• Appearance/Colour: white solid
• Vapor Pressure: 0.0415mmHg at 25°C
• Melting Point: 139 °C
• Refractive Index: 1.582
• Boiling Point: 246.924 °C at 760 mmHg
• Flash Point: 108.2 °C
• PSA: 0.00000
• Density: 1.573 g/cm³
• LogP: 4.30020
• Water Solubility.: insoluble. <0.1 g/100 mL at 21℃
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 215.888111
• Heavy Atom Count: 10
• Complexity: 90.3
• Transport DOT Label: Class 9

Purity/Quality:

98% or more ^*data from raw suppliers

Safty Information:

• Pictogram(s): Xn,T,F
• Hazard Codes: Xn:Harmful
• Statements: R22:; R36/37/38:
• Safety Statements: S26:; S36:

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Chlorinated Aromatics
• Canonical SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)Cl
• Inhalation Risk: Evaporation at 20 °C is negligible; a harmful concentration of airborne particles can, however, be reached quickly on spraying or when dispersed, especially if powdered.
• Effects of Long Term Exposure: The substance may have effects on the liver. This may result in liver impairment.

Technology Process of 1,2,4,5-Tetrachlorobenzene

There total 97 articles about 1,2,4,5-Tetrachlorobenzene 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: 74.0%

tetrachloro-terephthalaldehyde (3421-67-8) + 1,2-diamino-benzene (95-54-5) → benzoimidazole (51-17-2,79351-71-6) + 1,2,4,5-tetrachlorobenzene (95-94-3) + 2-(2,3,5,6-Tetrachloro-phenyl)-1H-benzoimidazole

Guidance literature:

In ethanol; for 24h; Product distribution; Heating;

DOI:10.1021/jo00153a022

Reference yield: 71.0%

tetrakis(trimethylphosphine)cobalt(0) (33152-37-3) + hexachlorobenzene (118-74-1,67471-27-6) + octafluoronaphthalene (313-72-4) → 1,2,4,5-tetrachlorobenzene (95-94-3) + pentachlorobenzene (608-93-5) + tris(trimethylphosphine)pentafluorophenylcobalt(II) chloride (1429229-79-7)

Guidance literature:

In tetrahydrofuran; at -80 - 25 ℃; for 24h;

DOI:10.1039/c3dt33074e

Reference yield: 59.0%

tetrachloro-terephthalaldehyde (3421-67-8) + 1,2-diamino-benzene (95-54-5) → benzoimidazole (51-17-2,79351-71-6) + 1,2,4,5-tetrachlorobenzene (95-94-3) + 2,3,5,6-Tetrachloroterephthalylidenebis(o-aminoaniline) (84057-62-5) + 1,4-Bis(benzimidazol-2-yl)-2,3,5,6-tetrachlorobenzene (84057-63-6)

Guidance literature:

In toluene; for 50h; Product distribution; Heating;

DOI:10.1021/jo00153a022

upstream raw materials:

2,4,5-trichlorotoluene

5-chloro-2,4-dinitroaniline

tetrachloromethane

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

Downstream raw materials:

2,4,5-trichloroanisole

2,4,5-trichlorophenol

1,2,4,5-tetrakis(phenylsulfanyl)benzene

1,2,4,5-tetrachloro-3,6-dibromobenzene

Refernces

• 1、 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.
• 2、 Li, Junye,Zheng, Tingting,Sun, Hongjian,Xu, Wengang,Li, Xiaoyan. "Selective C-F/C-H bond activation of fluoroarenes by cobalt complex supported with phosphine ligands". . p. 5740 - 5748. Retrieved 2013/07/11.