化工社化工社 化学情報印刷レポート · 研究参考用
2-ニトロマロン酸ジエチル
2-ニトロマロン酸ジエチル · ニトロマロン酸ジエチル · 1,3-ジエチル 2-ニトロプロパンジオアート · diethyl 2-nitromalonate · DIETHYL NITROMALONATE · Diethyl nitromalonate 97% · 2-Nitromalonic acid diethyl · 2-butyl-2-nitropropanedioate
識別子と物理属性
| CAS No. | 603-67-8 |
|---|---|
| 分子式 | C7H11NO6 |
| 平均分子量 | 205.17 g/mol |
| 単同位体質量 | 205.05863707 g/mol |
| SMILES | CCOC(=O)C(C(=O)OCC)[N+](=O)[O-] |
| InChIKey | DAKKWKYIQGMKOS-UHFFFAOYSA-N |
| PubChem CID | 97657 |
| EC No. | 210-052-8 |
| DTXSID | DTXSID20209058 |
| 現地名 | 2-ニトロマロン酸ジエチル |
化学・物理的性質
| XLogP | 1 |
|---|---|
| 極性表面積 | 98.4 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 6 |
| 回転可能結合数 | 6 |
| 重原子数 | 14 |
| 形式電荷 | 0 |
| 複雑度 | 215 |
| 沸点 | 78-80 °C/0.2 mmHg (lit.) |
| 密度 | 1.174 g/mL at 25 °C (lit.) |
| 屈折率 | n20/D 1.428(lit.) |
| 引火点 | >230 °F |
| 貯蔵条件 | 2-8°C |
| 外観・状態 | liquid |
| pKa（酸解離定数） | 6.46±0.59(Predicted) |
| InChI | 1S/C7H11NO6/c1-3-13-6(9)5(8(11)12)7(10)14-4-2/h5H,3-4H2,1-2H3 |
| InChIKey | DAKKWKYIQGMKOS-UHFFFAOYSA-N |
| SMILES | CCOC(=O)C(C(=O)OCC)[N+]([O-])=O |
安全性と法規制
| GHS 分類 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (100%) |
| 水環境危害等級（WGK） | 3 |
| 危険文句（R） | 36/37/38 |
| 危険表示 | Xi |
| 安全措置（S） | 26-37/39 |
| 危険等級 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 貯蔵分類 | 10 - Combustible liquids |
用途
使用
Diethyl nitromalonate has been used in the preparation of 5,5-diethoxycarbonyl-1-pyrroline N-oxide (DECPO).
一般的な説明
Thermal decomposition of diethyl nitromalonate to furoxan has been studied.