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Hexachloro-1,3-butadiene - 100mg/L,Solvent: methanol, high purity , CAS No.87-68-3
Basic Description
Synonyms
Hexachlor-1,3-butadien | Hexachlorbutadiene | CAS-87-68-3 | Hexachloro-1,3-butadiene, PESTANAL(R), analytical standard | InChI=1/C4Cl6/c5-1(3(7)8)2(6)4(9)1 | 1,2,3,4,4-Hexachloro-1,3-butadiene | 1,3-Hexachlorobutadiene | CCRIS 326 | UN2279 | Hexachloro-1,
Specifications & Purity
100mg/L,Solvent: methanol
Storage Temp
Store at 2-8°C,Protected from light
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organohalogen compounds
Class
Vinyl halides
Subclass
Vinyl chlorides
Intermediate Tree Nodes
Not available
Direct Parent
Vinyl chlorides
Alternative Parents
Chloroalkenes Organochlorides Hydrocarbon derivatives
Molecular Framework
Aliphatic acyclic compounds
Substituents
Chloroalkene - Haloalkene - Vinyl chloride - Hydrocarbon derivative - Organochloride - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as vinyl chlorides. These are vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom.
External Descriptors
organochlorine compound
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
1,1,2,3,4,4-hexachlorobuta-1,3-diene
INCHI
InChI=1S/C4Cl6/c5-1(3(7)8)2(6)4(9)10
InChIKey
RWNKSTSCBHKHTB-UHFFFAOYSA-N
Smiles
C(=C(Cl)Cl)(C(=C(Cl)Cl)Cl)Cl
Isomeric SMILES
C(=C(Cl)Cl)(C(=C(Cl)Cl)Cl)Cl
WGK Germany
2
RTECS
EJ0700000
UN Number
1230
Packing Group
III
Molecular Weight
260.76
Beilstein
1766570
Reaxy-Rn
1766570
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1766570&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
260.800 g/mol
XLogP3
4.800
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
0
Rotatable Bond Count
1
Exact Mass
259.81 Da
Monoisotopic Mass
257.813 Da
Topological Polar Surface Area
0.000 Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
160.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
Citations of This Product
1.
Xiangxiang Fu, Huanhuan Duan, Shiwei Zhang, Ran Bi, Yuanfu Deng, Guohua Chen.
(2022)
Hexachloro-1,3-butadiene as a Functional Additive for Constructing an Efficient Solid Electrolyte Interface Layer for Long-Life Stable Li Anodes. ACS Applied Materials & Interfaces,
14
(50):
(55709–55718).
2.
Tianhan Zhang, Chengyi Xie, Yong Wu, Wenqing Gao, Chenlu Wang, Keqi Tang, Jiancheng Yu.
(2024)
Discontinuous Atmospheric Pressure Interface in-Trap Single Photon Ionization Ion Trap Mass Spectrometry (DAPI in-Trap SPI ITMS). ANALYTICAL LETTERS,
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2 Citations
D2507519