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Diethylbenzylmalonat
Diethyl 2-benzylmalonate · NSC 8720 · NSC 41169 · NSC 631631 · AKOS BBS-00006590 · Diethyl benzylmalote · DIETHYL BENZYLMALONATE · Racecadotril Impurity K
Identifikatoren & physikalische Daten
| CAS No. | 607-81-8 |
|---|---|
| Summenformel | C14H18O4 |
| Durchschnittliche Molmasse | 250,29 g/mol |
| Monoisotopische Masse | 250,12050906 g/mol |
| SMILES | CCOC(=O)C(Cc1ccccc1)C(=O)OCC |
| InChIKey | ICZLTZWATFXDLP-UHFFFAOYSA-N |
| PubChem CID | 69090 |
| EC No. | 210-142-7 |
| DTXSID | DTXSID4022078 |
| Lokaler Name | Diethylbenzylmalonat |
Chemische & physikalische Eigenschaften
| XLogP | 2,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 52,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 8 |
| Schwere Atome | 18 |
| Formalladung | 0 |
| Komplexität | 251 |
| SpringerMaterials Properties | Diamagnetic susceptibility |
| LogP (Verteilungskoeffizient) | 2.76 |
| Siedepunkt | 162-163 °C/10 mmHg (lit.) |
| Dichte | 1.064 g/mL at 25 °C (lit.) |
| Dampfdruck | 0.26Pa at 25℃ |
| Brechungsindex | n20/D 1.486(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform, Methanolimmiscible |
| pKa (Säurekonstante) | 12.56±0.46(Predicted) |
| Aggregatzustand | Colourless Liquid |
| Farbe | Colorless to Almost colorless |
| BRN | 615793 |
| InChI | 1S/C14H18O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3 |
| InChIKey | ICZLTZWATFXDLP-UHFFFAOYSA-N |
| SMILES | CCOC(=O)C(Cc1ccccc1)C(=O)OCC |
| LogP (Verteilungskoeffizient) | 2.76 |
| CAS Datenbank | 607-81-8(CAS DataBase Reference) |
| NIST chemische Informationen | Propanedioic acid, (phenylmethyl)-, diethyl ester(607-81-8) |
| EPA chemische Informationen | Propanedioic acid, 2-(phenylmethyl)-, 1,3-diethyl ester (607-81-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (25%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Propanedioic acid, (phenylmethyl)-, diethyl esterStatus: Active Update: 17-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/16822Propanedioic acid, (phenylmethyl)-, diethyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Hazard Classes and Categories | Aquatic Chronic 2 (25%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29173980 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 24/25-36-26 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Aquatic Chronic 2 |
Anwendungen & Verwendung
Verwenden
Diethyl Benzylmalonate (cas# 607-81-8) is a compound useful in organic synthesis.