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HCID 66514Erstellt: 26. Oktober 2026

Diethylphenylmalonat

Diethyl 2-phenylmalonate · DEPM · ETHYL PHENYLMALONATE · Malonic acid, phenyl-, diethyl ester · RARECHEM AL BI 1370 · PHENYL MALONIC ESTER · Diethylphenylmalonat · DIETHYL PHENYMALONATE

https://huagongshe.com/de/chemical/66514

Molekülstruktur von Diethylphenylmalonat

Identifikatoren & physikalische Daten

CAS No.83-13-6
SummenformelC13H16O4
Durchschnittliche Molmasse236,26 g/mol
Monoisotopische Masse236,10485899 g/mol
SMILESCCOC(=O)C(C(=O)OCC)c1ccccc1
InChIKeyFGYDHYCFHBSNPE-UHFFFAOYSA-N
PubChem CID66514
EC No.201-456-5
DTXSIDDTXSID7058886
Lokaler NameDiethylphenylmalonat

Chemische & physikalische Eigenschaften

XLogP2,6
Polarare Oberfläche (TPSA)52,6
H-Brücken-Donoren0
H-Brücken-Akzeptoren4
Frei drehbare Bindungen7
Schwere Atome17
Formalladung0
Komplexität238
StoffklassenOther Classes -> Esters, Other
SpringerMaterials PropertiesDiamagnetic susceptibility
Physical DescriptionLow melting solid or liquidmp = 15-17 deg C[Alfa Aesar MSDS]
Schmelzpunkt16 °C (lit.)
Siedepunkt170-172 °C/14 mmHg (lit.)
Dichte1.095 g/mL at 25 °C (lit.)
Brechungsindexn20/D 1.491(lit.)
Flammpunkt>230 °F
LagerbedingungenSealed in dry,Room Temperature
AggregatzustandLiquid After Melting
pKa (Säurekonstante)11.84±0.46(Predicted)
FarbeClear colorless to yellow
Löslichkeitimmiscible
BRN614465
InChI1S/C13H16O4/c1-3-16-12(14)11(13(15)17-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
InChIKeyFGYDHYCFHBSNPE-UHFFFAOYSA-N
SMILESCCOC(=O)C(C(=O)OCC)c1ccccc1
LogP (Verteilungskoeffizient)2.71 at 20℃
CAS Datenbank83-13-6(CAS DataBase Reference)
NIST chemische InformationenPropanedioic acid, phenyl-, diethyl ester(83-13-6)
EPA chemische InformationenPropanedioic acid, phenyl-, diethyl ester (83-13-6)

Sicherheit & Vorschriften

GHS-EinstufungThis chemical does not meet GHS hazard criteria for 75% (3 of 4) of all reports.WarningH315 (25%): 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 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische InformationenChemical: Propanedioic acid, phenyl-, diethyl esterStatus: Active Update: 25-06-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18962Propanedioic acid, phenyl-, diethyl ester: Does not have an individual approval but may be used under an appropriate group standard
GefahrenübersichtMay cause irritation[Alfa Aesar MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (25%)
Wassergefährdungsklasse (WGK)3
TSCA-Inventar-StatusTSCA listed
Zollcode29173980
Sicherheitshinweise (S)23-24/25
Lagerklasse10 - Combustible liquids

Anwendungen & Verwendung

Verwenden

Diethyl phenylmalonate was used in the synthesis of felbamate-d4 (2-phenyl-1,3-propanediol-l,l,3,3-d4 dicarbamate) using lithium aluminum deuteride.