Ethyl-4-brombutyrat
Ethyl 4-bromobutanoate · 4-BROMOBUTYRIC ACID ETHYL ESTER · 4- broMobutanoate · 4-Bromobutanoic acid, ethyl ester · 4- broMo ethyl · 4-bromohexanoate · 4-Bromobutylester · Ethyl 4-broMobutyr
Identifikatoren & physikalische Daten
| CAS No. | 2969-81-5 |
|---|---|
| Summenformel | C6H11BrO2 |
| Durchschnittliche Molmasse | 195,05 g/mol |
| Monoisotopische Masse | 193,99424169 g/mol |
| SMILES | CCOC(=O)CCCBr |
| InChIKey | XBPOBCXHALHJFP-UHFFFAOYSA-N |
| PubChem CID | 76300 |
| EC No. | 221-005-6 |
| DTXSID | DTXSID80183845 |
| Lokaler Name | Ethyl-4-brombutyrat |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 83,1 |
| Stoffklassen | Other Classes -> Halogenated Esters |
| SpringerMaterials Properties | Optical coefficient |
| Physical Description | Clear colorless liquid[Sigma-Aldrich MSDS] |
| Schmelzpunkt | 98-100 °C |
| Siedepunkt | 80-82 °C/10 mmHg (lit.) |
| Dichte | 1.363 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.456(lit.) |
| Flammpunkt | 195 °F |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Löslichkeit | Chloroform (Sparingly), Ethyl Acetate (Slightly), Methanol (Sparingly)immiscible |
| Aggregatzustand | Liquid |
| Wichte | 1.363 |
| Farbe | Clear colorless to yellow |
| BRN | 1749700 |
| InChI | 1S/C6H11BrO2/c1-2-9-6(8)4-3-5-7/h2-5H2,1H3 |
| InChIKey | XBPOBCXHALHJFP-UHFFFAOYSA-N |
| SMILES | CCOC(=O)CCCBr |
| CAS Datenbank | 2969-81-5(CAS DataBase Reference) |
| NIST chemische Informationen | Ethyl 4-bromobutyrate(2969-81-5) |
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 171 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Butanoic acid, 4-bromo-, ethyl esterStatus: Active Update: 13-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23781ETHYL 4-BROMOBUTYRATE: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | A skin and strong eye irritant[Sigma-Aldrich MSDS] See Methyl dichloroacetate. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2915900090 |
| R-Sätze (R) | 36/37/38-22 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Beschreibung
Ethyl 4-bromobutyrate is a colourless volatile liquid organic or biological reagent. It is used in organic synthesis to prepare 4-bromobutyl ester, 4-bromobutyl amide and 4-bromobutyl ether. It is also used in the synthesis of poly(2,6-dimethyl-1,4-epoxyphenyl ether) and isotopic thieno[2,3-b]azepin-4-one thieno[2,3-b]-azepin-4-one with antitumour activity. In the biological field, it has been used in enzyme-linked immunosorbent assays for zilpaterol.
Verwenden
Ethyl 4-bromobutyrate is used as a building block for the preparation of firefly luciferase inhibitor-conjucated peptide derivatives. It finds application in the synthesis of poly(2,6,-dimethyl-1,4-phehylene oxide) and thieno(2,3-b)-azepin-4-ones.