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Endrin
CAS: 72-20-8 | C12H8Cl6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
72-20-8
Molecular Formula:
C12H8Cl6O
Molecular Mass:
380.91 g/mol
Names and Synonyms:
Endrin
2,7:3,6-Dimethanonaphth[2,3-b]oxirene, 3,4,5,6,9,9-hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-, (1aR,2R,2aR,3R,6S,6aS,7S,7aS)-rel-
1,4:5,8-Dimethanonaphthalene, 1,2,3,4,10,10-hexachloro-6,7-epoxy-1,4,4a,5,6,7,8,8a-octahydro-, endo,endo-
2,7:3,6-Dimethanonaphth[2,3-b]oxirene, 3,4,5,6,9,9-hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-, (1aα,2β,2aβ,3α,6α,6aβ,7β,7aα)-
rel-(1aR,2R,2aR,3R,6S,6aS,7S,7aS)-3,4,5,6,9,9-Hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-2,7:3,6-dimethanonaphth[2,3-b]oxirene
Endrin
Experimental Insecticide 269
1,2,3,4,10,10-Hexachloro-6,7-epoxy-1,4,4a,5,6,7,8,8a-octahydro-endo-1,4-endo-5,8-dimethanonaphthalene
Mendrin
Compd. 269
1,2,3,4,10,10-Hexachloro-6,7-epoxy-1,4,4a,5,6,7,8,8a-octahydro-endo-endo-1,4:5,8-dimethanonaphthalene
SD 3419
EN 57
Endricol
Oktanex
Endrex
Hexadrin
Stardrin 20
Stardrin
Identifiers:
SMILES:
ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@H]4C[C@H]([C@@H]5O[C@H]45)[C@@H]3[C@@]1(Cl)C2(Cl)Cl
InChI:
InChI=1/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4-,5+,6-,7+,10-,11+
Key Properties
Melting Point
200 °C
CAS Common Chemistry
Density
1.70 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 380.91 g/mol | CAS Common Chemistry |
| 380.913 g/mol | RDKit | |
| 377.870630956 g/mol | RDKit | |
| Density | 1.70 g/cm³ | CAS Common Chemistry |
| 1.7 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Endrin | CAS Common Chemistry |
| Canonical SMILES | ClC1=C(Cl)C2(Cl)C3C4CC(C5OC54)C3C1(Cl)C2(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4-,5+,6-,7+,10-,11+ | CAS Common Chemistry |
| InChI Key | InChIKey=DFBKLUNHFCTMDC-GKRDHZSONA-N | CAS Common Chemistry |
| Melting Point | 200 °C | CAS Common Chemistry |
| Name | Endrin | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.53 Ų | RDKit |
| LogP | 4.481400000000002 | RDKit |
| Molar Refractivity | 77.57500000000003 | RDKit |
