HuagongsheHuagongshe Chemistry Print Report · For research reference only
5-(3-Bromophenyl)-1,2-oxazole-4-carboxylic acid
4-Isoxazolecarboxylic acid, 5-(3-bromophenyl)- · 5-(3-BROMO-PHENYL)-ISOXAZOLE-4-CARBOXYLIC ACID
Identifiers & Physical Properties
| CAS No. | 887408-13-1 |
|---|---|
| Molecular formula | C10H6BrNO3 |
| Average molar mass | 268.06 g/mol |
| Monoisotopic mass | 266.95311 g/mol |
| SMILES | O=C(O)c1cnoc1-c1cccc(Br)c1 |
| InChIKey | POEXJBZCKRYPAH-UHFFFAOYSA-N |
| PubChem CID | 22831700 |
| DTXSID | DTXSID20628508 |
Chemical & Physical Properties
| XLogP | 2.2 |
|---|---|
| Topological polar surface area | 63.3 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 2 |
| Heavy atoms | 15 |
| Formal charge | 0 |
| Complexity | 249 |
| Boiling point | 407.5±30.0 °C(Predicted) |
| Density | 1.681±0.06 g/cm3(Predicted) |
| pKa (acidity coefficient) | 2.89±0.36(Predicted) |