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Endosulfan

CAS: 115-29-7 | C9H6Cl6O3S

2D Structure

3D Structure

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Basic Information

CAS Registry Number: 115-29-7
Molecular Formula: C9H6Cl6O3S
Molecular Weight: 406.9290000000001 g/mol

Names and Synonyms:

Endosulfan
6,9-Methano-2,4,3-benzodioxathiepin, 6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-, 3-oxide
5-Norbornene-2,3-dimethanol, 1,4,5,6,7,7-hexachloro-, cyclic sulfite
OMS 570
HOE 2671
BIO 5462
ENT 23979
α,β-1,2,3,4,7,7-Hexachlorobicyclo[2.2.1]-2-heptene-5,6-bisoxymethylene sulfite
6,7,8,9,10,10-Hexachloro-1,5,5a,6,9,9a-hexahydro-6,9-methano-2,4,3-benzodioxathiepin-3-oxide
1,4,5,6,7,7-Hexachloro-5-norbornene-2,3-dimethanol cyclic sulfite
Niagara 5462
Endosulfan
Thiodan
Malix
SD 4314
6,7,8,9,10,10-Hexachloro-1,5,5α,6,9,9α-hexahydro-6,9-methano-2,4,3-benzodioxathiepin-3-oxide
Endosulfan 35EC
Chlorthiepin
Endosulphan
Beosit
Thimul
Thionex
Benzoepin
Tionex
Thiodan 35EC
Thiodan 35
Thiotox
Thiotox (insecticide)
Hildan
Endocel
Tiovel
Endotaf
Phaser
Madhusulphan
Sialan
Parrysulfan
Thioflo
Ethiosulfan
Endodhan
Zebra ciagro
Thionex 35
Akodan 35
Global E 35
Endosulfan 35 Nufarm
Liudan
Endosri

Identifiers:

SMILES:
O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
InChI:
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

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Physical Properties

Property Value Source
molecular_mass 406.93 g/mol Legacy Database
density 1.75 g/cm³ Legacy Database
wikipedia_url https://en.wikipedia.org/wiki/Endosulfan None Legacy Database
cas-boiling-point 106 °C @ Press: 0.70 Torr None Legacy Database
cas-canonical-smile O=S1OCC2C(CO1)C3(Cl)C(Cl)=C(Cl)C2(Cl)C3(Cl)Cl None Legacy Database
cas-density 1.745 g/cm3 @ Temp: 20 °C None Legacy Database
cas-inchi 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 None Legacy Database
cas-inchi-key InChIKey=RDYMFSUJUZBWLH-UHFFFAOYSA-N None Legacy Database
cas-melting-point 106 °C None Legacy Database
cas-name Endosulfan None Legacy Database
wikipedia-name Endosulfan None Legacy Database
LogP 3.689800000000001 RDKit

Molecular

Property Value Source
Molecular Weight 406.9290000000001 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 403.816881132 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 19 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 3 count RDKit
Hydrogen Bond Donors 0 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 0 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 0 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 35.53 Ų RDKit

Molar

Property Value Source
Molar Refractivity 77.36340000000001 RDKit

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