Back to Search
Molecule
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
Identifiers
CAS Registry Number
13560-89-9
SMILES
ClC1=C(Cl)C2(Cl)C3CCC4C(CCC3C1(Cl)C2(Cl)Cl)C1(Cl)C(Cl)=C(Cl)C4(Cl)C1(Cl)Cl
InChI Key
UGQQAJOWXNCOPY-UHFFFAOYSA-N
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
Names and Synonyms
- Dechlorane Plus Common Name
- 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- Synonym
- 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 Synonym
- Dodecachlorodimethanodibenzocyclooctane Synonym
- Dechlorane Plus 25 Synonym
- Bis(hexachlorocyclopentadieno)cyclooctane Synonym
- Dechlorane Plus Synonym
- Dechlorane Plus 515 Synonym
- Dodecachlorododecahydrodimethanodibenzocyclooctene Synonym
- Dechlorane Plus 2520 Synonym
- Dechloran A Synonym
- 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 Synonym
- Dechlorane Plus 1000 Synonym
- Dechlorane Plus 35 Synonym
- Dodecachlorododecahydrodimethanodibenzocyclooctane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 653.73 g/mol | CAS Common Chemistry |
| 653.694 g/mol | chempirical lib | |
| 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 |
| 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 |
| 9.7162 | RDKit | |
| Molar Refractivity | 133.10199999999992 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 647.7201325440002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 653.73 g/mol. Edit any field — others recompute live.
