Pentachloroethane solution - 1000μg/ml,in Purge and Trap Methanol , CAS No.76-01-7

CAS: 76-01-7 Cat. No.: P141188 Molecular Weight: 202.29 EC Number: 200-925-1 PubChem CID: 6419

GRADE & PURITY 1000μg/ml,in Purge and Trap Methanol

Synonyms

BRN 1736845 | Tox21_201141 | Pentachloraethan [German] | CAS-76-01-7 | NCGC00248935-01 | 1,1,1,2,2-Pentachloro-ethane | DTXSID7021104 | Pentachloorethaan [Dutch] | DTXCID901104 | Pentaline | 4-01-00-00147 (Beilstein Handbook Reference) | Cl3CCHCl2 | STL28

Storage

Store at 2-8°C

Shipped In

Wet ice,FedEx DG Service

Specifications

Synonyms

BRN 1736845 | Tox21_201141 | Pentachloraethan [German] | CAS-76-01-7 | NCGC00248935-01 | 1, 1, 1, 2, 2-Pentachloro-ethane | DTXSID7021104 | Pentachloorethaan [Dutch] | DTXCID901104 | Pentaline | 4-01-00-00147 (Beilstein Handbook Reference) | Cl3CCHCl2 | STL28

Specifications & Purity

1000μg/ml, in Purge and Trap Methanol

Storage

Store at 2-8°C

Shipped In

Wet ice, FedEx DG Service

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

Names and Identifiers

• Canonical Smiles: C(C(Cl)(Cl)Cl)(Cl)Cl
• IUPAC Name: 1,1,1,2,2-pentachloroethane
• InChIKey: BNIXVQGCZULYKV-UHFFFAOYSA-N
• INCHI: 1S/C2HCl5/c3-1(4)2(5,6)7/h1H
• Isomeric SMILES: C(C(Cl)(Cl)Cl)(Cl)Cl
• PubChem CID: 6419
• UN Number: 1669
• Packing Group: II
• Molecular Weight: 202.29

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(non-human)

Aspergillus nidulans (364 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.502
• Boil Point(°C): 161-162 °C
• Melt Point(°C): -29 °C
• Molecular Weight: 202.300 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 201.849 Da
• Monoisotopic Mass: 199.852 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 51.600
• 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. 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]

2. Sadiq Naveed, Xinwei Zhou, Dongqiang Zhu.  (2026)  Mechanistic insights into extracellular reductive dechlorination of hexachloroethane by common non-electroactive bacteria Bacillus subtilis and Escherichia coli.  Environmental Science-Processes & Impacts,      [PMID:41614356] [10.1039/D5EM00677E]