HuagongsheHuagongshe Chemistry Print Report · For research reference only
Isopropyl 4-(4-nitrophenyl)butyrate
isopropyl 4-(4-nitrophenyl)butyrate · Isopropyl 4-(4-nitrophenyl)butanoate · 4-Nitrobenzenebutanoic acid isopropyl ester · 4-Nitrobenzenebutanoic acid 1-methylethyl ester · Benzenebutanoic acid, 4-nitro-, 1-methylethyl ester
Identifiers & Physical Properties
| CAS No. | 94086-76-7 |
|---|---|
| Molecular formula | C13H17NO4 |
| Average molar mass | 251.28 g/mol |
| Monoisotopic mass | 251.11575802 g/mol |
| SMILES | CC(C)OC(=O)CCCc1ccc([N+](=O)[O-])cc1 |
| InChIKey | WQUVMYDZSHRUNH-UHFFFAOYSA-N |
| PubChem CID | 3023402 |
| EC No. | 301-866-5 |
| DTXSID | DTXSID70240395 |
Chemical & Physical Properties
| XLogP | 3 |
|---|---|
| Topological polar surface area | 72.1 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 6 |
| Heavy atoms | 18 |
| Formal charge | 0 |
| Complexity | 277 |
| FDA UNII | VTD4CWH778 |