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2,4,4,6-Tetrabromcyclohexa-2,5-dienon
TBCO · 2,4,4,6-TETRABROMO-2,5-CYCLOHEXADIEN-1-ONE · 2,4,4,6-tetrabromocyclohexa-2,5-dienone · 2,2,4,4-Tetrabromo-2,5-Cyclohexadienone · 2,4,4,6-TETRABROMO-2,5-CYCLOHEXADIENONE · 2,4,4,6-TetrabroMocyclohexa-2,5-dien-1-one · 2,4,4,6-Tetrabromo-2,5-cyclohexadienone 90% · 2,5-Cyclohexadien-1-one, 2,4,4,6-tetrabromo-
Identifikatoren & physikalische Daten
| CAS No. | 20244-61-5 |
|---|---|
| Summenformel | C6H2Br4O |
| Durchschnittliche Molmasse | 409,69 g/mol |
| Monoisotopische Masse | 405,68391308 g/mol |
| SMILES | O=C1C(Br)=CC(Br)(Br)C=C1Br |
| InChIKey | NJQJGRGGIUNVAB-UHFFFAOYSA-N |
| PubChem CID | 88433 |
| EC No. | 243-638-7 |
| DTXSID | DTXSID10174089 |
| Lokaler Name | 2,4,4,6-Tetrabromcyclohexa-2,5-dienon |
Chemische & physikalische Eigenschaften
| XLogP | 3,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 240 |
| SpringerMaterials Properties | Crystal structure |
| Schmelzpunkt | 120-127 °C |
| Siedepunkt | 365.8±42.0 °C(Predicted) |
| Dichte | 2.6462 (rough estimate) |
| Brechungsindex | 1.5000 (estimate) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | sol CH2Cl2, Et2O, CHCl3, MeNO2, MeOHInsoluble in water. |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless |
| BRN | 2048028 |
| InChI | 1S/C6H2Br4O/c7-3-1-6(9,10)2-4(8)5(3)11/h1-2H |
| InChIKey | NJQJGRGGIUNVAB-UHFFFAOYSA-N |
| SMILES | BrC1=CC(Br)(Br)C=C(Br)C1=O |
| CAS Datenbank | 20244-61-5(CAS DataBase Reference) |
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 46 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) | 3 |
| Zollcode | 29147000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
2,4,4,6-Tetrabromo-2,5-cyclohexadienone was used as catalyst for efficient deoxygenation of sulfoxides to their corresponding sulfides with 1,3-dithiane. It was also used as reagent for conversion of alcohols to azides.
Herstellung & Synthese
synthetische
bromination of 2,4,6-tribromophenol with Bromine in acetic acid in the presence of sodium acetate.