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Aldrin
CAS: 309-00-2 | C12H8Cl6
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
309-00-2
Molecular Formula:
C12H8Cl6
Molecular Mass:
364.91 g/mol
Names and Synonyms:
Aldrin
1,4:5,8-Dimethanonaphthalene, 1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-, (1R,4S,4aS,5S,8R,8aR)-rel-
1,4:5,8-Dimethanonaphthalene, 1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-, (1α,4α,4aβ,5α,8α,8aβ)-
1,4:5,8-Dimethanonaphthalene, 1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-, endo,exo-
rel-(1R,4S,4aS,5S,8R,8aR)-1,2,3,4,10,10-Hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanonaphthalene
ENT 15,949
Aldrin
Compound 118
1,2,3,4,10,10-Hexachloro-1,4,4a,5,8,8a-hexahydro-1,4-endo-exo-5,8-dimethanonaphthalene
1,2,3,4,10,10-Hexachloro-1,4,4a,5,8,8a-hexahydro-endo-1,4-exo-5,8-dimethanonaphthalene
HHDN
Octalene
Seedrin
Tatuzinho
SD 2794
Aldocit
Kortofin
Aldrex 40
Aldrex 25
Andrex 40
Andrex
Aldrine
Identifiers:
SMILES:
ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H]([C@@H]4C=C[C@H]3C4)[C@@]1(Cl)C2(Cl)Cl
InChI:
InChI=1/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5+,6+,7-,10+,11-
Key Properties
Boiling Point
145 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
104 °C
CAS Common Chemistry
Density
1.60 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 | 364.91 g/mol | CAS Common Chemistry |
| 364.914 g/mol | RDKit | |
| 361.875716336 g/mol | RDKit | |
| Density | 1.60 g/cm³ | CAS Common Chemistry |
| 1.6 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Aldrin | CAS Common Chemistry |
| Boiling Point | 145 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=C(Cl)C2(Cl)C3C4C=CC(C4)C3C1(Cl)C2(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5+,6+,7-,10+,11- | CAS Common Chemistry |
| InChI Key | InChIKey=QBYJBZPUGVGKQQ-SJJAEHHWNA-N | CAS Common Chemistry |
| Melting Point | 104 °C | CAS Common Chemistry |
| Name | Aldrin | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.270200000000002 | RDKit |
| Molar Refractivity | 78.05400000000002 | RDKit |
