α-Endosulfan - analytical standard , CAS No.959-98-8

CAS: 959-98-8 Cat. No.: E114209 Molecular Weight: 406.93 Beilstein Registry Number: 2950316 EC Number: 625-034-9

GRADE & PURITY Analytical standard

Synonyms

Endosulfan I|BETA-ENDOSULFAN|959-98-8|ALPHA-ENDOSULFAN|33213-65-9|Endosulfan II|Endosulfan 2|.beta.-Endosulfan|Endosulfan A|Endosulfan B|alpha-Endosulfan [ISO]|Endosulfan 1|QY5Y9R7G0E|TT768EVS2A|alpha-Benzoepin|DTXSID9037539|.alpha.-Endosulfan|General Wee

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Endosulfan I | BETA-ENDOSULFAN | 959-98-8 | ALPHA-ENDOSULFAN | 33213-65-9 | Endosulfan II | Endosulfan 2 | .beta.-Endosulfan | Endosulfan A | Endosulfan B | alpha-Endosulfan [ISO] | Endosulfan 1 | QY5Y9R7G0E | TT768EVS2A | alpha-Benzoepin | DTXSID9037539 | .alpha.-Endosulfan | General Wee

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
• IUPAC Name: (1R,2S,8R,9S)-1,9,10,11,12,12-hexachloro-4,6-dioxa-5λ4-thiatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide
• InChIKey: RDYMFSUJUZBWLH-AZVNHNRSSA-N
• INCHI: 1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7-,8+,19?
• Isomeric SMILES: C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl
• WGK Germany: 2
• UN Number: 2761
• Packing Group: I
• Molecular Weight: 406.93
• Beilstein: 2950316
• Reaxy-Rn: 1262315
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1262315&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organic oxoanionic compounds
      • Subclass Organic sulfites

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organic oxoanionic compounds
• Subclass: Organic sulfites
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfite esters
• Alternative Parents: Vinyl chlorides Oxacyclic compounds Chloroalkenes Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Sulfite ester - Oxacycle - Chloroalkene - Haloalkene - Organoheterocyclic compound - Vinyl halide - Vinyl chloride - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfite esters. These are organic compounds containing an organic group attached to the sulfite oxoanion, with the formula R[SO3]2-.
• External Descriptors: Not available

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

Chemical and Physical Properties

• Flash Point(°F): -14.8 °F
• Flash Point(°C): -26 °C
• Molecular Weight: 406.900 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 405.814 Da
• Monoisotopic Mass: 403.817 Da
• Topological Polar Surface Area: 54.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 470.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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

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2. Xiumin Yang, Junmin Wang, Guifen Chang, Cuihong Sun, Qiuhua Wu, Zhi Wang.  (2023)  Post-synthetic modification of covalent organic framework for efficient adsorption of organochlorine pesticides from cattle's milk.  FOOD CHEMISTRY,      [PMID:38100880] [10.1016/j.foodchem.2023.138182]

3. Xiaohuan Zang, Qingyun Chang, Hongda Li, Xiaoxian Zhao, Shuaihua Zhang, Chun Wang, Zhi Wang.  (2022)  Construction of a ringent multi-shelled hollow MIL-88B as the solid-phase microextraction fiber coating for the extraction of organochlorine pesticides.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2022.122350]

4. Lingling Pan, Manman Qin, Leting Wang, Lu Huang, Huiyu Xing, Ning Wang, Tongtong Yang, Liyun Hu, Rui Su, Huanwen Chen.  (2025)  Production process defects of MiXi beverage detected by neutral desorption extractive electrospray ionization mass spectrometry.  ANALYST,      [PMID:40512116] [10.1039/D5AN00299K]

5. Xiang Shen, Zheshan Duan, Xike Tian, Hongtao Zheng, Dongsheng Wang, Xubo Gao.  (2025)  The vertical distribution, sources and ecological risks of residual organochlorine pesticides in sediments of the North China's largest freshwater lake.  SCIENCE OF THE TOTAL ENVIRONMENT,      [PMID:41240894] [10.1016/j.scitotenv.2025.180881]