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Molecule
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
Identifiers
CAS Registry Number
3194-55-6
SMILES
BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br
InChI Key
DEIGXXQKDWULML-UHFFFAOYSA-N
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
Names and Synonyms
- Hexabromocyclododecane Common Name
- Cyclododecane, 1,2,5,6,9,10-hexabromo- Synonym
- 1,2,5,6,9,10-Hexabromocyclododecane Synonym
- Bromkal 73-6D Synonym
- YM 88A Synonym
- FR 1206HT Synonym
- FR 1206 Synonym
- Pyroguard SR 104 Synonym
- SR 104 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 641.70 g/mol | CAS Common Chemistry |
| 641.6999999999999 g/mol | RDKit | |
| 641.7 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 |
| 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 |
| 6.9216 | RDKit | |
| Molar Refractivity | 103.99200000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 635.6508731760001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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
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MW = 641.70 g/mol. Edit any field — others recompute live.
