Hexachloroethane - analytical standard , CAS No.67-72-1

CAS: 67-72-1 Cat. No.: H110389 Molecular Weight: 236.74 Beilstein Registry Number: 1740341 EC Number: 200-666-4

GRADE & PURITY Analytical standard

Synonyms

HEXACHLOROETHANE|67-72-1|Perchloroethane|Ethane, hexachloro-|1,1,1,2,2,2-Hexachloroethane|Avlothane|Carbon hexachloride|Hexachlorethane|Mottenhexe|Distokal|Distopan|Distopin|Falkitol|Phenohep|Egitol|Ethylene hexachloride|Hexachloroethylene|Ethane hexachlo

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

HEXACHLOROETHANE | 67-72-1 | Perchloroethane | Ethane, hexachloro- | 1, 1, 1, 2, 2, 2-Hexachloroethane | Avlothane | Carbon hexachloride | Hexachlorethane | Mottenhexe | Distokal | Distopan | Distopin | Falkitol | Phenohep | Egitol | Ethylene hexachloride | Hexachloroethylene | Ethane hexachlo

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl
• IUPAC Name: 1,1,1,2,2,2-hexachloroethane
• InChIKey: VHHHONWQHHHLTI-UHFFFAOYSA-N
• INCHI: 1S/C2Cl6/c3-1(4,5)2(6,7)8
• Isomeric SMILES: C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl
• WGK Germany: 3
• RTECS: KI4025000
• UN Number: 2811
• Packing Group: I
• Molecular Weight: 236.74
• Beilstein: 1740341
• Reaxy-Rn: 1740341
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1740341&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Organochlorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Organochlorides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organochlorides
• Alternative Parents: Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hydrocarbon derivative - Organochloride - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organochlorides. These are compounds containing a chemical bond between a carbon atom and a chlorine atom.
• External Descriptors: a small molecule

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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Aspergillus nidulans (364 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Boil Point(°C): 186°C
• Melt Point(°C): 185°C
• Molecular Weight: 236.700 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 235.81 Da
• Monoisotopic Mass: 233.813 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 61.500
• 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

References

1. Changcheng Wei, Jinzhe Li, Zhongmin Liu.  (2023)  Selective Synthesis of Butadiene from γ-Valerolactone over ZSM-35 Zeolite.  ACS Sustainable Chemistry & Engineering,      [PMID:] [10.1021/acssuschemeng.3c03592]

2. Changcheng Wei, Wenna Zhang, Kuo Yang, Xiu Bai, Shutao Xu, Jinzhe Li, Zhongmin Liu.  (2023)  An efficient way to use CO2 as chemical feedstock by coupling with alkanes.  CHINESE JOURNAL OF CATALYSIS,      [PMID:] [10.1016/S1872-2067(23)64416-X]

3. Yanqing Xue, Qitang Hao, Xinlei Li, Han Zhang, Peiqing Wang, Chengze Yin, Bo Li, Xinliang Wang.  (2022)  Acquiring Mg-Ag microalloying TiB2/Al-4.5Cu composite simultaneously with ultrahigh strength and ductility via optimized salt-metal reaction and multistage heat treatment.  MATERIALS & DESIGN,      [PMID:] [10.1016/j.matdes.2022.111252]

4. Yanqing Xue, Bo Li, Xinliang Wang, Xinlei Li, Han Zhang, Qitang Hao.  (2021)  Effect of Mg on the microstructure evolution and mechanical properties of 5%TiB2/Al−4.5%Cu composites.  Materials Today Communications,      [PMID:] [10.1016/j.mtcomm.2021.102625]

5. Na Liu, Qing Hu, Chao Wang, Lizhi Tong, Chih-Huang Weng, Longzhen Ding.  (2021)  Hexachloroethane dechlorination in sulfide-containing aqueous solutions catalyzed by nitrogen-doped carbon materials.  ENVIRONMENTAL POLLUTION,      [PMID:33799207] [10.1016/j.envpol.2021.116915]

6. Siyang Tang, Zhen Liu, Xiaowei Yan, Ning Li, Ruihua Cheng, Xuelian He, Boping Liu.  (2014)  Kinetic studies on the pyrrole–Cr-based Chevron-Phillips ethylene trimerization catalyst system.  APPLIED CATALYSIS A-GENERAL,      [PMID:] [10.1016/j.apcata.2014.04.006]

7. Xiaolei Wang, Mingquan Huang, Yunping Tong, Changyin Zhu, Fengxiao Zhu, Ning Chen, Dongmei Zhou.  (2025)  Formic acid promotes chemical remediation of carbon tetrachloride contaminated soil during thermal activated persulfate processing via reductive radicals.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:40773848] [10.1016/j.jhazmat.2025.139455]