Diethylphenylmalonat

Diethyl phenylmalonate

HCID 66514CAS 83-13-6

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Grundinformationen

Standard-SMILES: CCOC(=O)C(C(=O)OCC)c1ccccc1
InChIKey: FGYDHYCFHBSNPE-UHFFFAOYSA-N
Summenformel: C13H16O4
Durchschnittliche Molmasse: 236,26 g/mol
Monoisotopische Masse: 236,10485899

Namen und Bezeichner

Bevorzugter Name: Diethyl phenylmalonate
IUPAC: diethyl 2-phenylpropanedioate
Lokaler Name: Diethylphenylmalonat
Englischer Name: Diethyl phenylmalonate
Summenformel: C13H16O4
Molmasse: 236.26

Namen und Synonyme

Diethyl phenylmalonate83-13-6Propanedioic acid, phenyl-, diethyl esterPhenylmalonic acid diethyl esterMalonic acid, phenyl-, diethyl esterEINECS 201-456-5NSC 53560AI3-07022DTXSID7058886RefChem:133436DTXCID2048325Malonic acid, phenyl, diethyl ester

Weitere Namen anzeigen

DEPMETHYL PHENYLMALONATERARECHEM AL BI 1370PHENYL MALONIC ESTERDiethylphenylmalonatDIETHYL PHENYMALONATEPhenyldiethylmalonateDiethylephenylmalonate

Propanedioic acid, phenyl, diethyl esterMalonic acid, phenyl, diethyl ester (8CI)Propanedioic acid, 2phenyl, 1,3diethyl ester201-456-5FGYDHYCFHBSNPE-UHFFFAOYSA-NInChI=1/C13H16O4/c1-3-16-12(14)11(13(15)17-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2HMalonic acid, phenyl-, diethyl ester (8CI)Diethyl 2-phenylmalonate

Datenbank-Bezeichner

CAS: 83-13-6
PubChem CID: 66514
DTXSID: DTXSID7058886
UNII: XVQ6PE5CLT
EC Number: 201-456-5
Nikkaji: J136.571A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 52,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 7
Schwere Atome: 17
Formalladung: 0
Komplexität: 238

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Esters, Other

SpringerMaterials PropertiesDiamagnetic susceptibility

Physical DescriptionLow melting solid or liquid; mp = 15-17 deg C; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 16 °C · 16 °C (lit.)
Siedepunkt: 170 · 170-172 °C/14 mmHg (lit.)
Dichte: 1.095 g/mL · 1.095 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.491(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: Liquid After Melting
pka: 11.84 · 11.84±0.46(Predicted)
Farbe: Clear colorless to yellow
Wasserlöslichkeit: immiscible
BRN: 614465 · 614465
InChI: 1S/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
InChIKey: FGYDHYCFHBSNPE-UHFFFAOYSA-N
SMILES: CCOC(=O)C(C(=O)OCC)c1ccccc1
LogP: 2.71 at · 2.71 at 20℃
CAS Datenbank: 83 · 83-13-6(CAS DataBase Reference)
NIST chemische Informationen: Propanedioic acid, phenyl-, diethyl ester(83-13-6)
EPA chemische Informationen: Propanedioic acid, phenyl-, diethyl ester (83-13-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 75% (3 of 4) of all reports.

Warning

H315 (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.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Propanedioic acid, phenyl-, diethyl ester

Status: Active Update: 25-06-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18962

Propanedioic acid, phenyl-, diethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (25%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29173980
safety_code: 23-24/25
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationPropanedioic acid, 2-phenyl-, 1,3-diethyl ester: INACTIVE

Anwendungen

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