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Diethylchlormalonat
Nsc 227952 · Einecs 237-913-0 · RARECHEM AL BI 0643 · Diethyl chloromalote · Ethyl chloromalonate · Bosentan Impurity 16 · Chloro di-Ethyl ester · DIETHYL CHLOROMALONATE
Identifikatoren & physikalische Daten
| CAS No. | 14064-10-9 |
|---|---|
| Summenformel | C7H11ClO4 |
| Durchschnittliche Molmasse | 194,61 g/mol |
| Monoisotopische Masse | 194,03458651 g/mol |
| SMILES | CCOC(=O)C(Cl)C(=O)OCC |
| InChIKey | WLWCQKMQYZFTDR-UHFFFAOYSA-N |
| PubChem CID | 84182 |
| EC No. | 237-913-0 |
| DTXSID | DTXSID2022258 |
| Lokaler Name | Diethylchlormalonat |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 52,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 151 |
| SpringerMaterials Properties | Diamagnetic susceptibility |
| Siedepunkt | 279.11°C (rough estimate) |
| Dichte | 1.204 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.432(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Inert atmosphere,2-8°C |
| Löslichkeit | Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly) |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 9.07±0.46(Predicted) |
| Farbe | Clear colorless |
| Wichte | 1.204 |
| InChI | InChI=1S/C7H11ClO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3 |
| InChIKey | WLWCQKMQYZFTDR-UHFFFAOYSA-N |
| SMILES | C(OCC)(=O)C(Cl)C(OCC)=O |
| LogP (Verteilungskoeffizient) | 2.23 at 40℃ and pH4-9 |
| CAS Datenbank | 14064-10-9(CAS DataBase Reference) |
| EPA chemische Informationen | Propanedioic acid, 2-chloro-, 1,3-diethyl ester (14064-10-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (95.5%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P261, P264, P264+P265, P271, P273, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Cease Manufacture Update: 21-02-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/11740Diethyl chloromalonate: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Corr. 1B (95.5%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3265 8/PG 2 |
| Zollcode | 29171990 |
| R-Sätze (R) | 34-36/37 |
| Gefahrensymbole | C |
| Sicherheitshinweise (S) | 26-27-28-36/37/39-45 |
| Gefahrenklasse | 8Aquatic Acute 1Eye Dam. 1Skin Corr. 1BSTOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
Diethyl chloromalonate is a compound used in the models of aquatic toxicity developed