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Endocel
CAS: 115-29-7 | C9H6Cl6O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 115-29-7
- Molecular Formula
- C9H6Cl6O3S
- Molecular Mass
- 406.93 g/mol
Identifiers
CAS Registry Number
115-29-7
SMILES
O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
InChI Key
RDYMFSUJUZBWLH-UHFFFAOYSA-N
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
Names and Synonyms
- Endocel Synonym
- 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
- 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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 406.93 g/mol | CAS Common Chemistry |
| 406.9290000000001 g/mol | RDKit | |
| 406.929 g/mol | RDKit | |
| 406.904 g/mol | chempirical lib | |
| Density | 1.75 g/cm³ | CAS Common Chemistry |
| 1.745 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Endosulfan | CAS Common Chemistry |
| Canonical SMILES | O=S1OCC2C(CO1)C3(Cl)C(Cl)=C(Cl)C2(Cl)C3(Cl)Cl | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=RDYMFSUJUZBWLH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106 °C | CAS Common Chemistry |
| Name | Endosulfan | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 3.689800000000001 | RDKit |
| 3.6898 | RDKit | |
| Molar Refractivity | 77.36340000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 403.816881132 g/mol | RDKit |
| Boiling Point | 106 °C @ 0.70 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
