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Diethylbrommalonat
Diethyl 2-bromomalonate · diethyl 2-bromopropanedioate · BROMOMALONIC ACID DIETHYL ESTER · Diethylbrommalonat · ETHYL BROMOMALONATE · RARECHEM AL BI 0815 · Diethyl bromalonate · Diethylebromomalonate
Identifikatoren & physikalische Daten
| CAS No. | 685-87-0 |
|---|---|
| Summenformel | C7H11BrO4 |
| Durchschnittliche Molmasse | 239,06 g/mol |
| Monoisotopische Masse | 237,98407093 g/mol |
| SMILES | CCOC(=O)C(Br)C(=O)OCC |
| InChIKey | FNJVDWXUKLTFFL-UHFFFAOYSA-N |
| PubChem CID | 69637 |
| EC No. | 211-683-1 |
| DTXSID | DTXSID9060992 |
| Lokaler Name | Diethylbrommalonat |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 52,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 151 |
| Stoffklassen | Other Classes -> Halogenated Esters |
| SpringerMaterials Properties | Refractive index |
| Physical Description | Clear light brown liquid[Sigma-Aldrich MSDS] |
| Schmelzpunkt | -54°C |
| Siedepunkt | 233-235 °C (lit.) |
| Dichte | 1.402 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.451(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2-8°C |
| Löslichkeit | Chloroform, HexanesDoes not mix well with water. |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 9.29±0.46(Predicted) |
| Wichte | 1.402 |
| Farbe | Clear colorless to slightly yellow |
| BRN | 509768 |
| InChI | 1S/C7H11BrO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3 |
| InChIKey | FNJVDWXUKLTFFL-UHFFFAOYSA-N |
| SMILES | CCOC(=O)C(Br)C(=O)OCC |
| CAS Datenbank | 685-87-0(CAS DataBase Reference) |
| EPA chemische Informationen | Propanedioic acid, 2-bromo-, 1,3-diethyl ester (685-87-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Diethyl bromomalonate: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Causes burns and lachrymationInhalation may cause corrosive injuries to upper respiratory tract[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Skin Corr. 1B (100%) |
| Unerwünschte Wirkungen | Dermatotoxin - Skin burns. |
| F | 19 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3265 8/PG 2 |
| Zollcode | 29171900 |
| R-Sätze (R) | 34 |
| Gefahrensymbole | C |
| hazard_note | Corrosive/Lachrymator |
| Sicherheitshinweise (S) | 26-36/37/39-45 |
| Gefahrenklasse | 8Skin Corr. 1B |
| Verpackungsgruppe | III |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
Diethyl Bromomalonate is a chemical constituent of the asymmetric cyclopropanation of chalcones. Also used in the preparation of nanaplatforms for NIR imaging-guided photodynamic therapy of cancer cel ls.