HuagongsheHuagongshe Chemistry Print Report · For research reference only
2,4,6-Tribromo-5,5-dimethylcyclohexane-1,3-dione
2,4,6-Tribromo-5,5-dimethylcyclohexane-1,3-dione · 1,3-Cyclohexanedione, 2,4,6-tribromo-5,5-dimethyl-
Identifiers & Physical Properties
| CAS No. | 21428-76-2 |
|---|---|
| Molecular formula | C8H9Br3O2 |
| Average molar mass | 376.87 g/mol |
| Monoisotopic mass | 373.81527 g/mol |
| SMILES | CC1(C)C(Br)C(=O)C(Br)C(=O)C1Br |
| InChIKey | UWWRZBDXGUUGIN-UHFFFAOYSA-N |
| PubChem CID | 2777053 |
| DTXSID | DTXSID80380352 |
Chemical & Physical Properties
| XLogP | 3.5 |
|---|---|
| Topological polar surface area | 34.1 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 0 |
| Heavy atoms | 13 |
| Formal charge | 0 |
| Complexity | 238 |
| Melting point | 186 °C |
| Boiling point | 359.4±42.0 °C(Predicted) |
| Density | 2.082±0.06 g/cm3(Predicted) |
| pKa (acidity coefficient) | 0.17±0.70(Predicted) |