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3-Nitrophthalsureanhydrid
1,3-Isobenzofurandione, 4-nitro- · 3-Nitrophthalic Acid Anhydride · 4-NITRO-ISOBENZOFURAN-1,3-DIONE · NSC 4134 · NSC 27006 · 3-NitrophthaL · Pomalidomide INT · Apremilast Impurity 90
Identifikatoren & physikalische Daten
| CAS No. | 641-70-3 |
|---|---|
| Summenformel | C8H3NO5 |
| Durchschnittliche Molmasse | 193,11 g/mol |
| Monoisotopische Masse | 193,0011222 g/mol |
| SMILES | O=C1OC(=O)c2c1cccc2[N+](=O)[O-] |
| InChIKey | ROFZMKDROVBLNY-UHFFFAOYSA-N |
| PubChem CID | 21631 |
| ChEMBL | CHEMBL2057876 |
| EC No. | 211-373-6 |
| DTXSID | DTXSID0060939 |
| Lokaler Name | 3-Nitrophthalsureanhydrid |
Chemische & physikalische Eigenschaften
| XLogP | 1,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 89,2 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 307 |
| Polymers | Plastics & Rubber -> Acid Anhydrides, Cyclic |
| SpringerMaterials Properties | Chemical shift |
| Physical Description | Yellow hygroscopic powder[Alfa Aesar MSDS] |
| Schmelzpunkt | 163-165 °C (lit.) |
| Siedepunkt | 329.3°C (rough estimate) |
| Dichte | 1.6392 (rough estimate) |
| Brechungsindex | 1.4700 (estimate) |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Crystalline Powder |
| Farbe | Beige to yellow |
| Löslichkeit | MAY DECOMPOSE |
| BRN | 179963 |
| InChI | InChI=1S/C8H3NO5/c10-7-4-2-1-3-5(9(12)13)6(4)8(11)14-7/h1-3H |
| InChIKey | ROFZMKDROVBLNY-UHFFFAOYSA-N |
| SMILES | C1(=O)C2=C(C([N+]([O-])=O)=CC=C2)C(=O)O1 |
| CAS Datenbank | 641-70-3(CAS DataBase Reference) |
| NIST chemische Informationen | 3-Nitrophthalic anhydride(641-70-3) |
| EPA chemische Informationen | 1,3-Isobenzofurandione, 4-nitro- (641-70-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/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 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 1,3-Isobenzofurandione, 4-nitro-3-Nitrophthalic anhydride: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | A skin and strong eye irritant[Alfa Aesar MSDS] See ACID ANHYDRIDES. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| F | 10-21 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29173980 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
An intermediate for the synthesis of a benzimidazole PARP inhibitor I (succinate salt) (ABT-472). Reactions with aminoquinazolinones yield phthalimidoquinazolinones.
Herstellung & Synthese
synthetische
3-Nitrophthalic anhydride can be prepared by heating 3-nitrophthalic acid under various conditions and by the action of acetic anhydride, essentially as in the procedure described. The direct nitration of phthalic anhydride yields 3-nitrophthalic anhydride together with the isomeric 4-nitro compound.