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Hexabromocyclododecane
CAS: 3194-55-6 | C12H18Br6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3194-55-6
Molecular Formula:
C12H18Br6
Molecular Mass:
641.70 g/mol
Names and Synonyms:
Hexabromocyclododecane
Cyclododecane, 1,2,5,6,9,10-hexabromo-
1,2,5,6,9,10-Hexabromocyclododecane
Bromkal 73-6D
YM 88A
FR 1206HT
FR 1206
Pyroguard SR 104
SR 104
Identifiers:
SMILES:
BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br
InChI:
InChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2
Key Properties
Melting Point
185-195 °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 | 641.70 g/mol | CAS Common Chemistry |
| 641.6999999999999 g/mol | RDKit | |
| 635.6508731760001 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hexabromocyclododecane | CAS Common Chemistry |
| Canonical SMILES | BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br | CAS Common Chemistry |
| InChI | InChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DEIGXXQKDWULML-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 185-195 °C | CAS Common Chemistry |
| Name | 1,2,5,6,9,10-Hexabromocyclododecane | CAS Common Chemistry |
| Hexabromocyclododecane | 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 | 6.921600000000004 | RDKit |
| Molar Refractivity | 103.99200000000005 | RDKit |
