化工社化工社 化学情報印刷レポート · 研究参考用
(R)-2-(4-Nitrophenyl)oxirane
(r)-4-nitrostyrene oxide · Oxirane,2-(4-nitrophenyl)-, (2R)-
識別子と物理属性
| CAS No. | 78038-43-4 |
|---|---|
| 分子式 | C8H7NO3 |
| 平均分子量 | 165.15 g/mol |
| 単同位体質量 | 165.04259308 g/mol |
| SMILES | O=[N+]([O-])c1ccc([C@@H]2CO2)cc1 |
| InChIKey | YKIUTLHCSNCTDZ-QMMMGPOBSA-N |
| PubChem CID | 1237170 |
| EC No. | 625-691-1 |
| DTXSID | DTXSID70361256 |
化学・物理的性質
| XLogP | 1.2 |
|---|---|
| 極性表面積 | 58.4 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 1 |
| 重原子数 | 12 |
| 形式電荷 | 0 |
| 複雑度 | 181 |
| 医薬品 | Pharmaceuticals -> Listed in ZINC15 |
| 沸点 | 302.7±30.0 °C(Predicted) |
| 密度 | 1.372±0.06 g/cm3(Predicted) |
安全性と法規制
| GHS 分類 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| 危険文句（R） | 22 |
| 危険表示 | Xn |
用途
使用
(R)-(4-Nitrophenyl)oxirane is used as a reagent in the enantioconvergent synthesis of the β-blocker (R)-Nifenalol which is based on a combined chemoenzymic approach.