Ethylpyridin-4-acetat

Ethyl pyridine-4-acetate

HCID 736321

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Grundinformationen

CAS: 54401-85-3
Standard-SMILES: CCOC(=O)Cc1ccncc1
InChIKey: QVLJLWHOILVHJJ-UHFFFAOYSA-N
Summenformel: C9H11NO2
Durchschnittliche Molmasse: 165,19 g/mol
Monoisotopische Masse: 165,07897859

Namen und Bezeichner

Bevorzugter Name: Ethyl pyridine-4-acetate
IUPAC: ethyl 2-pyridin-4-ylacetate
Lokaler Name: Ethylpyridin-4-acetat
Englischer Name: ETHYL 4-PYRIDYLACETATE
Summenformel: C9H11NO2
Molmasse: 165.19

Namen und Synonyme

54401-85-3Ethyl pyridine-4-acetateEthyl 4-PyridineacetateEINECS 259-150-2DTXSID30202797RefChem:596391DTXCID60125288259-150-2Ethyl 4-pyridylacetateEthyl 2-(pyridin-4-yl)acetateethyl pyridin-4-ylacetateethyl 2-pyridin-4-ylacetate

Weitere Namen anzeigen

ethyle4-pyridylacetateEthyl4-Pyridylacetate>Ethyl 4-pyridinylacetateEthyl4-pyridylacetate,98%Ethyl 4-pyridylacetate 97%

4-Pyridineacetic acid, ethyl ester4-Pyridineacetic Acid Ethyl EsterETHYL4-PYRIDYLACETATEMFCD000518304-Pyridylacetic Acid Ethyl Esterethyl 2-(4-pyridyl)acetateethyl 2-pyridin-4-ylethanoateethyl-4-pyridylacetate

Datenbank-Bezeichner

CAS: 54401-85-3
PubChem CID: 736321
DTXSID: DTXSID30202797
UNII: APK5D2L7VQ
EC Number: 259-150-2
Nikkaji: J151.458J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 39,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 12
Formalladung: 0
Komplexität: 141

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Schmelzpunkt: 18 · 18-19 °C (lit.)
Siedepunkt: 127 · 127-128 °C/14 mmHg (lit.)
Dichte: 1.079 g/mL · 1.079 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.499(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Inert atmosphere,Room Temperature
pka: 5.33 · 5.33±0.10(Predicted)
BRN: 123786 · 123786
InChI: InChI=1S/C9H11NO2/c1-2-12-9(11)7-8-3-5-10-6-4-8/h3-6H,2,7H2,1H3
InChIKey: QVLJLWHOILVHJJ-UHFFFAOYSA-N
SMILES: C1=NC=CC(CC(OCC)=O)=C1
CAS Datenbank: 54401 · 54401-85-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.