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6-Nitro-2H-3,1-benzoxazin-2,4(1H)-dion
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
Identifikatoren & physikalische Daten
| CAS No. | 4693-02-1 |
|---|---|
| Summenformel | C8H4N2O5 |
| Durchschnittliche Molmasse | 208,13 g/mol |
| Monoisotopische Masse | 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 |
| Lokaler Name | 6-Nitro-2H-3,1-benzoxazin-2,4(1H)-dion |
Chemische & physikalische Eigenschaften
| XLogP | 0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 101 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 323 |
| Schmelzpunkt | 259 °C |
| Siedepunkt | 347.31°C (rough estimate) |
| Dichte | 1.623±0.06 g/cm3 (20 ºC 760 Torr) |
| Brechungsindex | 1.4900 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 9.29±0.20(Predicted) |
| CAS Datenbank | 4693-02-1(CAS DataBase Reference) |
| EPA chemische Informationen | 2H-3,1-Benzoxazine-2,4(1H)-dione, 6-nitro- (4693-02-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | 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-Inventar-Status | TSCA listed |
| Zollcode | 2934999090 |
Herstellung & Synthese
synthetische
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).