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Endosulfan
CAS: 115-29-7 | C9H6Cl6O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
115-29-7
Molecular Formula:
C9H6Cl6O3S
Molecular Weight:
406.9290000000001 g/mol
Names and Synonyms:
Endosulfan
Synonym
6,9-Methano-2,4,3-benzodioxathiepin, 6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-, 3-oxide
Synonym
5-Norbornene-2,3-dimethanol, 1,4,5,6,7,7-hexachloro-, cyclic sulfite
Synonym
OMS 570
Synonym
HOE 2671
Synonym
BIO 5462
Synonym
ENT 23979
Synonym
α,β-1,2,3,4,7,7-Hexachlorobicyclo[2.2.1]-2-heptene-5,6-bisoxymethylene sulfite
Synonym
6,7,8,9,10,10-Hexachloro-1,5,5a,6,9,9a-hexahydro-6,9-methano-2,4,3-benzodioxathiepin-3-oxide
Synonym
1,4,5,6,7,7-Hexachloro-5-norbornene-2,3-dimethanol cyclic sulfite
Synonym
Niagara 5462
Synonym
Endosulfan
Synonym
Thiodan
Synonym
Malix
Synonym
SD 4314
Synonym
6,7,8,9,10,10-Hexachloro-1,5,5α,6,9,9α-hexahydro-6,9-methano-2,4,3-benzodioxathiepin-3-oxide
Synonym
Endosulfan 35EC
Synonym
Chlorthiepin
Synonym
Endosulphan
Synonym
Beosit
Synonym
Thimul
Synonym
Thionex
Synonym
Benzoepin
Synonym
Tionex
Synonym
Thiodan 35EC
Synonym
Thiodan 35
Synonym
Thiotox
Synonym
Thiotox (insecticide)
Synonym
Hildan
Synonym
Endocel
Synonym
Tiovel
Synonym
Endotaf
Synonym
Phaser
Synonym
Madhusulphan
Synonym
Sialan
Synonym
Parrysulfan
Synonym
Thioflo
Synonym
Ethiosulfan
Synonym
Endodhan
Synonym
Zebra ciagro
Synonym
Thionex 35
Synonym
Akodan 35
Synonym
Global E 35
Synonym
Endosulfan 35 Nufarm
Synonym
Liudan
Synonym
Endosri
Synonym
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
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120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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 |