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Dechlorane Plus
CAS: 13560-89-9 | C18H12Cl12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13560-89-9
Molecular Formula:
C18H12Cl12
Molecular Mass:
653.73 g/mol
Names and Synonyms:
Dechlorane Plus
1,4:7,10-Dimethanodibenzo[a,e]cyclooctene, 1,2,3,4,7,8,9,10,13,13,14,14-dodecachloro-1,4,4a,5,6,6a,7,10,10a,11,12,12a-dodecahydro-
1,2,3,4,7,8,9,10,13,13,14,14-Dodecachloro-1,4,4a,5,6,6a,7,10,10a,11,12,12a-dodecahydro-1,4:7,10-dimethanodibenzo[a,e]cyclooctene
Dodecachlorodimethanodibenzocyclooctane
Dechlorane Plus 25
Bis(hexachlorocyclopentadieno)cyclooctane
Dechlorane Plus
Dechlorane Plus 515
Dodecachlorododecahydrodimethanodibenzocyclooctene
Dechlorane Plus 2520
Dechloran A
1,2,3,4,7,8,9,10,13,13,14,14-Dodecachloro-1,4,4a,5,6,6a,7,10,10a,11,12,12a-dodecahydro-1,4:7,10-dimethanodibenzo[a,e]cyclooctane
Dechlorane Plus 1000
Dechlorane Plus 35
Dodecachlorododecahydrodimethanodibenzocyclooctane
Identifiers:
SMILES:
ClC1=C(Cl)C2(Cl)C3CCC4C(CCC3C1(Cl)C2(Cl)Cl)C1(Cl)C(Cl)=C(Cl)C4(Cl)C1(Cl)Cl
InChI:
InChI=1S/C18H12Cl12/c19-9-10(20)15(25)7-3-4-8-6(2-1-5(7)13(9,23)17(15,27)28)14(24)11(21)12(22)16(8,26)18(14,29)30/h5-8H,1-4H2
Key Properties
Melting Point
>325 °C
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 | 653.73 g/mol | CAS Common Chemistry |
| 647.7201325440002 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dechlorane_plus | CAS Common Chemistry |
| Canonical SMILES | ClC1=C(Cl)C2(Cl)C3CCC4C(CCC3C1(Cl)C2(Cl)Cl)C5(Cl)C(Cl)=C(Cl)C4(Cl)C5(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C18H12Cl12/c19-9-10(20)15(25)7-3-4-8-6(2-1-5(7)13(9,23)17(15,27)28)14(24)11(21)12(22)16(8,26)18(14,29)30/h5-8H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UGQQAJOWXNCOPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >325 °C | CAS Common Chemistry |
| Name | Dechlorane Plus | CAS Common Chemistry |
| Dechlorane plus | CAS Common Chemistry | |
| Heavy Atom Count | 30 | 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 | 9.716199999999992 | RDKit |
| Molar Refractivity | 133.10199999999992 | RDKit |
