HuagongsheHuagongshe Chemistry Print Report · For research reference only
6-Bromo-4-iodo-1,2-dihydro-3H-indazol-3-one
6-BROMO-3-HYDROXY-4-IODOINDAZOLE · 6-bromo-4-iodo-1,2-dihydroindazol-3-one · 3H-Indazol-3-one, 6-bromo-1,2-dihydro-4-iodo-
Identifiers & Physical Properties
| CAS No. | 885519-46-0 |
|---|---|
| Molecular formula | C7H4BrIN2O |
| Average molar mass | 338.93 g/mol |
| Monoisotopic mass | 337.85517 g/mol |
| SMILES | O=c1[nH][nH]c2cc(Br)cc(I)c12 |
| InChIKey | OCUOGDQVQBMFSD-UHFFFAOYSA-N |
| PubChem CID | 24728126 |
| DTXSID | DTXSID10646190 |
Chemical & Physical Properties
| XLogP | 2.5 |
|---|---|
| Topological polar surface area | 41.1 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 0 |
| Heavy atoms | 12 |
| Formal charge | 0 |
| Complexity | 214 |
| Boiling point | 331.8±42.0 °C(Predicted) |
| Density | 2.331±0.06 g/cm3(Predicted) |
| pKa (acidity coefficient) | 10.50±0.20(Predicted) |