Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2H-3,1-Benzoxazine-2,4(1H)-dione, 6-nitro-
6-nitro-2H-benzo[d][1,3]oxazine-2,4(1H)-dione · 6-Nitroisatoic anhydride · NSC 73615 · 6-Nitro IA · 5-NITROISATOIC ANHYDRIDE · 5-Nitroisatoic anhydride 96% · 6-nitro-1H-3,1-benzoxazine-2,4-dione · 4(1h)-dione,6-nitro-2h-1-benzoxazine-2
식별자 및 물리적 특성
| CAS No. | 4693-02-1 |
|---|---|
| 분자식 | C8H4N2O5 |
| 평균 분자량 | 208.13 g/mol |
| 단동위원소 질량 | 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 |
화학 및 물리적 성질
| XLogP | 0.8 |
|---|---|
| 극성 표면적 | 101 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 5 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 15 |
| 형식 전하 | 0 |
| 복잡도 | 323 |
| 녹는점 | 259 °C |
| 끓는 점 | 347.31°C (rough estimate) |
| 밀도 | 1.623±0.06 g/cm3 (20 ºC 760 Torr) |
| 굴절률 | 1.4900 (estimate) |
| 저장 조건 | Sealed in dry,Room Temperature |
| pKa(산도 계수) | 9.29±0.20(Predicted) |
| EPA | 2H-3,1-Benzoxazine-2,4(1H)-dione, 6-nitro- (4693-02-1) |
안전 및 규제
| GHS 분류 | 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 등재 상태 | TSCA listed |
| 관세 코드 | 2934999090 |
제조 및 합성 방법
제조 방법
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).