HuagongsheHuagongshe Chemistry Print Report · For research reference only
Benzoic acid, 4-nitro-, octyl ester
Einecs 229-382-9 · octyl p-nitrobenzoate · 2-ethylhexyl 4-nitrobenzoate · 2-ETHYLHEXYL P-NITROBENZOATE · 4-Nitrobenzoic acid octyl ester · Benzoic acid, 4-nitro-, octyl ester
Identifiers & Physical Properties
| CAS No. | 6500-50-1 |
|---|---|
| Molecular formula | C15H21NO4 |
| Average molar mass | 279.33 g/mol |
| Monoisotopic mass | 279.14705815 g/mol |
| SMILES | CCCCCCCCOC(=O)c1ccc([N+](=O)[O-])cc1 |
| InChIKey | WHZYPQVZYYTVFW-UHFFFAOYSA-N |
| PubChem CID | 80997 |
| EC No. | 229-382-9 |
| DTXSID | DTXSID9064392 |
Chemical & Physical Properties
| XLogP | 5.5 |
|---|---|
| Topological polar surface area | 72.1 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 9 |
| Heavy atoms | 20 |
| Formal charge | 0 |
| Complexity | 293 |
| Storage conditions | Refrigerator |
| Solubility | DMSO (Sparingly), Methanol (Slightly) |
| Physical state | Oil |
| Color | Light Yellow |
| EPA Substance Registry System | Benzoic acid, 4-nitro-, octyl ester (6500-50-1) |
| TSCA inventory status | TSCA listed |
Safety & Regulations
| TSCA inventory status | TSCA listed |
|---|
Applications & Uses
Uses
2-Ethylhexyl 4-Nitrobenzoate is an intermediate in the synthesis of 2-Ethylhexyl-4-aminobenzoate (E918745) which is an impurity in the synthesis of Ethylhexyl Triazone (E918810), used in sunscreen formulations as a UV filter to block out harmful ultraviolet light.