Hexachlorobutadiene

Base Information

• Chemical Name: Hexachlorobutadiene
• CAS No.: 87-68-3
• Molecular Formula: C4Cl6
• Molecular Weight: 260.762
• Hs Code.: 2903299090
• European Community (EC) Number: 201-765-5
• ICSC Number: 0896
• NSC Number: 3701
• UN Number: 2279
• UNII: CQ8AAO9MO1
• DSSTox Substance ID: DTXSID7020683
• Nikkaji Number: J3.541F
• Wikipedia: Hexachlorobutadiene
• Wikidata: Q416393
• Metabolomics Workbench ID: 133381
• ChEMBL ID: CHEMBL389950
• Mol file: 87-68-3.mol

Synonyms:hexachloro-1,3-butadiene;hexachlorobuta-1,3-diene;hexachlorobutadiene

Chemical Property of Hexachlorobutadiene

Chemical Property:

• Appearance/Colour: colourless liquid
• Vapor Pressure: 0.0993mmHg at 25°C
• Melting Point: -19 °C
• Boiling Point: 210-220 °C(lit.)
• Flash Point: 92.2 °C
• PSA: 0.00000
• Density: 1.655
• LogP: 4.75740
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 259.810166
• Heavy Atom Count: 10
• Complexity: 160
• Transport DOT Label: Poison

Purity/Quality:

98% or more ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Halogenated Aliphatics, Unsaturated
• Canonical SMILES: C(=C(Cl)Cl)(C(=C(Cl)Cl)Cl)Cl
• Inhalation Risk: A harmful contamination of the air can be reached rather quickly on evaporation of this substance at 20 °C.
• Effects of Short Term Exposure: The substance is irritating to the eyes, skin and respiratory tract. The liquid is corrosive. The substance may cause effects on the kidneys.
• Effects of Long Term Exposure: Repeated or prolonged contact may cause skin sensitization. May cause genetic damage in humans.

Technology Process of Hexachlorobutadiene

There total 56 articles about Hexachlorobutadiene 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: 98.0%

1,1,1,2,3,3,4,4-octachlorobutane (32694-76-1) → Hexachlorobutadiene (87-68-3)

Guidance literature:

With sodium hydroxide; N-benzyl-N,N,N-triethylammonium chloride; In water; for 4h;

Reference yield: 38.5%

1,1,2,2-tetrachloroethylene (127-18-4) → 2,3,4,5-tetrachlorothiophene (6012-97-1) + Hexachlorobutadiene (87-68-3)

Guidance literature:

With hydrogen sulfide; at 550 ℃; for 4h; Product distribution; other temp., (600 deg C); other reaction time ( 9 h);

DOI:10.1007/BF02401713

Reference yield: 1.2%

octachloro-cyclobutane (7294-43-1) → 1,1,2,2-tetrachloroethylene (127-18-4) + Hexachlorobutadiene (87-68-3) + hexachlorocyclobutene (6130-82-1)

Guidance literature:

at 506 ℃; Product distribution;

DOI:10.1021/jo01299a023

upstream raw materials:

1-butylene

1,1,2,2-tetrachloroethylene

heptanal

1,1,2,2,3,3,4,4-octachlorobutane

Downstream raw materials:

2,3,4,4-Tetrachlor-3-butensaeure-morpholid

1,1,2,3,4-Pentachlor-4-(cyclohexylthio)-1,3-butadien

1,2,3,4-Tetrachlor-1,4-bis(cyclohexylthio)-1,3-butadien

2,6-dimethyl-6-(trichlorobut-3-en-1-ynyl)-2-cyclohexen-1-one

Refernces

• 1、 -. "Preparation method of hexachloro-1,3-butadiene". Paragraph 0015; 0022. . Retrieved 2017/08/29.
• 2、 Deutscher,Cathro. "Organochlorine formation in magnesium electrowinning cells". . p. 147 - 155. Retrieved 2007/10/03.