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5-Bromindolin-2,3-dion
5-BROMOINDOLINE-2,3-DIONE · BromoIsatin · 5-bromisatin · 5-BROMO-1H-INDOLE-2,3-DIONE · 5-BROMO-3-CHLORO-2-METHYLPYRIDINE · NSC 4980 · AKOS B028934 · 5-BROMOISATIN
Identifikatoren & physikalische Daten
| CAS No. | 87-48-9 |
|---|---|
| Summenformel | C8H4BrNO2 |
| Durchschnittliche Molmasse | 226,03 g/mol |
| Monoisotopische Masse | 224,94254047 g/mol |
| SMILES | O=C1Nc2ccc(Br)cc2C1=O |
| InChIKey | MBVCESWADCIXJN-UHFFFAOYSA-N |
| PubChem CID | 6889 |
| ChEMBL | CHEMBL115897 |
| ChEBI | CHEBI:149786 |
| EC No. | 201-747-7 |
| DTXSID | DTXSID30236037 |
| Lokaler Name | 5-Bromindolin-2,3-dion |
Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 241 |
| SpringerMaterials Properties | Chemical shift |
| Schmelzpunkt | 247-252 °C (lit.) |
| Dichte | 1.7498 (rough estimate) |
| Brechungsindex | 1.6120 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Soluble in N,N dimethylformamide. |
| pKa (Säurekonstante) | 8.74±0.20(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | Orange |
| BRN | 383760 |
| InChI | InChI=1S/C8H4BrNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12) |
| InChIKey | MBVCESWADCIXJN-UHFFFAOYSA-N |
| SMILES | N1C2=C(C=C(Br)C=C2)C(=O)C1=O |
| CAS Datenbank | 87-48-9(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 2 |
| UN-Transportnummer | 2811 |
| Zollcode | 29337900 |
| RTECS-Nr. | NL7875000 |
| R-Sätze (R) | 37/38-41 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36/39-37/39-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
5-Bromoisatin is used in the synthesis of N-derivatives of 5-bromoisatin, N-substituted pyrroles, linear polyaryleneoxindoles, 5-bromodioxindole, cinchoninic acid derivatives, 3-hydroxyoxindole, S-benzyldithiocarbazate Schiff Bases, 5-bromooxindole and Morita-Baylis-Hillman adducts of isatin derivatives. It is an indole derivative.