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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
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.
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 |
