HuagongsheHuagongshe Chemistry Print Report · For research reference only
4-Nitrobenzoic acid, but-3-yn-2-yl ester
Identifiers & Physical Properties
| CAS No. | 99972-67-5 |
|---|---|
| Molecular formula | C11H9NO4 |
| Average molar mass | 219.19 g/mol |
| Monoisotopic mass | 219.05315777 g/mol |
| SMILES | C#CC(C)OC(=O)c1ccc([N+](=O)[O-])cc1 |
| InChIKey | PLOONFHELCAORZ-UHFFFAOYSA-N |
| PubChem CID | 531069 |
| DTXSID | DTXSID501300042 |
Chemical & Physical Properties
| XLogP | 2.1 |
|---|---|
| Topological polar surface area | 72.1 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 3 |
| Heavy atoms | 16 |
| Formal charge | 0 |
| Complexity | 317 |