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Diethyl-(phenylmethylen)malonat
Diethyl 2-benzylidenemalonate · AI3-02423 · Ethyl benzalmalonate · DIETHYL BENZALMALONATE · Ethyl benzylidenemalonate · Benzalmalonic acid diethyl · b,b-Diethoxycarbonylstyrene · DIETHYL BENZYLIDENEMALONATE
Identifikatoren & physikalische Daten
| CAS No. | 5292-53-5 |
|---|---|
| Summenformel | C14H16O4 |
| Durchschnittliche Molmasse | 248,27 g/mol |
| Monoisotopische Masse | 248,10485899 g/mol |
| SMILES | CCOC(=O)C(=Cc1ccccc1)C(=O)OCC |
| InChIKey | VUWPIBNKJSEYIN-UHFFFAOYSA-N |
| PubChem CID | 94751 |
| ChEMBL | CHEMBL1496422 |
| EC No. | 226-137-8 |
| DTXSID | DTXSID30200975 |
| Lokaler Name | Diethyl-(phenylmethylen)malonat |
Chemische & physikalische Eigenschaften
| XLogP | 3,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 52,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 7 |
| Schwere Atome | 18 |
| Formalladung | 0 |
| Komplexität | 294 |
| SpringerMaterials Properties | Chemical shift |
| LogP (Verteilungskoeffizient) | 3.13 |
| Schmelzpunkt | 28-31°C |
| Siedepunkt | 215-217 °C/30 mmHg (lit.) |
| Dichte | 1.107 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.536(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Yellow |
| Löslichkeit | Insoluble in water. |
| BRN | 528894 |
| Dielektrizitätskonstante | 8.0(0℃) |
| InChI | 1S/C14H16O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 |
| InChIKey | VUWPIBNKJSEYIN-UHFFFAOYSA-N |
| SMILES | CCOC(=O)\C(=C\c1ccccc1)C(=O)OCC |
| CAS Datenbank | 5292-53-5(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 02-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18800 |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29173990 |
| Sicherheitshinweise (S) | 23-24/25 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
Diethyl benzylidenemalonate is used as a pharmaceutical intermediate. It is also involved in the Conjugate addition of cyanide ion to arylidenemalonic esters provides a useful route to arylsuccinic acids.