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

CAS: 959-98-8 Cat. No.: E114209 Fórmula: C₉H₆Cl₆O₃S Peso molecular: 406.93 Beilstein Registry Number: 2950316 Número CE: 625-034-9

GRAU & PUREZA 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

Especificações

Sinónimos

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

Especificações e pureza

analytical standard

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Grau

Padrão analítico

Nomes e identificadores

Pubchem Sid

528768641

Sorrisos canónicos

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?

SMILES isoméricas

C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl

WGK Alemanha

2

Número UN

2761

Grupo de embalagem

I

Peso molecular

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
    • Classe Organic oxoanionic compounds
      • Subclass Organic sulfites

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: 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
• Descrição: 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

Propriedades químicas e físicas

• Ponto de inflamação (°F): -14.8 °F
• Ponto de inflamação (°C): -26 °C
• Peso molecular: 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