化工社化工社 化学情報印刷レポート · 研究参考用
6-ニトロ-4H-3,1-ベンゾオキサジン-2(1H),4-ジオン
6-ニトロ-2H-3,1-ベンゾオキサジン-2,4(1H)-ジオン · 6-ニトロ-4H-3,1-ベンゾオキサジン-2(1H),4-ジオン · 6-ニトロイサト酸無水物 · 6-ニトロ-1,2-ジヒドロ-4H-3,1-ベンゾオキサジン-2,4-ジオン · 6-ニトロ-4H-3,1-ベンゾオキサジン-2,4(1H)-ジオン · 6-ニトロIA · 6-ニトロ-1,4-ジヒドロ-2H-3,1-ベンゾオキサジン-2,4-ジオン · 6-nitro-2H-benzo[d][1,3]oxazine-2,4(1H)-dione
識別子と物理属性
| CAS No. | 4693-02-1 |
|---|---|
| 分子式 | C8H4N2O5 |
| 平均分子量 | 208.13 g/mol |
| 単同位体質量 | 208.01202123 g/mol |
| SMILES | O=c1[nH]c2ccc([N+](=O)[O-])cc2c(=O)o1 |
| InChIKey | WWUBAHSWMPFIQZ-UHFFFAOYSA-N |
| PubChem CID | 20821 |
| EC No. | 225-151-1 |
| DTXSID | DTXSID7063558 |
| 現地名 | 6-ニトロ-4H-3,1-ベンゾオキサジン-2(1H),4-ジオン |
化学・物理的性質
| XLogP | 0.8 |
|---|---|
| 極性表面積 | 101 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 5 |
| 回転可能結合数 | 0 |
| 重原子数 | 15 |
| 形式電荷 | 0 |
| 複雑度 | 323 |
| 融点 | 259 °C |
| 沸点 | 347.31°C (rough estimate) |
| 密度 | 1.623±0.06 g/cm3 (20 ºC 760 Torr) |
| 屈折率 | 1.4900 (estimate) |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| pKa（酸解離定数） | 9.29±0.20(Predicted) |
| CAS データベース | 4693-02-1(CAS DataBase Reference) |
| EPAの化学物質情報 | 2H-3,1-Benzoxazine-2,4(1H)-dione, 6-nitro- (4693-02-1) |
安全性と法規制
| GHS 分類 | DangerH301 (92.9%): Toxic if swallowed [Danger Acute toxicity, oral]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 42 reports by companies from 4 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 | Acute Tox. 3 (92.9%)Eye Irrit. 2A (100%) |
| TSCA 収載状態 | TSCA listed |
| 税関コード | 2934999090 |
製法・合成法
製造方法
5-Nitroisatoic anhydride is prepared from 5-nitro indole (9g) by stirring in a 4:1 mixture of CH3CN/H2O for 1 h at 40℃. 1 H NMR (DMSO-d6): δ12.34 (s, Br., 1H), 8.59 (s Hz, 1H), 8.51 (d, J = 7.8 Hz, 1H), 7.31 (d, J = 8.7 Hz, 1H).