Ethyl 1H-pyrrole-2-carboxylate

HCID 255670CAS 2199-43-1

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Grundinformationen

Standard-SMILES: CCOC(=O)c1ccc[nH]1
InChIKey: PAEYAKGINDQUCT-UHFFFAOYSA-N
Summenformel: C7H9NO2
Durchschnittliche Molmasse: 139,15 g/mol
Monoisotopische Masse: 139,06332853

Überblick

Ethyl 2-pyrrolecarboxylate is a member of pyrroles.

Namen und Bezeichner

Bevorzugter Name: Ethyl 1H-pyrrole-2-carboxylate
IUPAC: ethyl 1H-pyrrole-2-carboxylate
Englischer Name: Ethyl pyrrole-2-carboxylate
Summenformel: C7H9NO2
Molmasse: 139.15

Namen und Synonyme

Ethyl 1H-pyrrole-2-carboxylate1H-Pyrrole-2-carboxylic acid, ethyl esterRefChem:593392630-742-6InChI=1/C7H9NO2/c1-2-10-7(9)6-4-3-5-8-6/h3-5,8H,2H2,1H2199-43-1Ethyl pyrrole-2-carboxylateEthyl 2-pyrrolecarboxylateMFCD00817049ethylpyrrole-2-carboxylate1H-pyrrole-2-carboxylic acid ethyl esterethyl-pyrrole-2-carboxylate

Weitere Namen anzeigen

NSC 81360RARECHEM AL BI 0174SALOR-INT L305596-1EA2-EthoxycarbonylpyrroleEthylpyrrole-2-carboxilate

Pyrrole-2-carboxylic acid, ethyl ester82UQX6WL9NCHEMBL4175237Ethyl 1H-pyrrole-2-carboxylate #BDBM50277521NSC-81360Ethyl pyrrole-2-carbonate2-(Ethoxycarbonyl)-1H-pyrrole

Datenbank-Bezeichner

CAS: 2199-43-1
PubChem CID: 255670
DTXSID: DTXSID90292290
ChEMBL: CHEMBL4175237
ChEBI: CHEBI:166576
UNII: 82UQX6WL9N
EC Number: 630-742-6
Nikkaji: J110.503E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 42,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 10
Formalladung: 0
Komplexität: 125

Experimentelle und physikochemische Eigenschaften

LogP1.73

Physikochemische Eigenschaften

Schmelzpunkt: 37 · 37-39°C
Siedepunkt: 70 °C · 70°C 0,8mm
Dichte: 1.139 · 1.139±0.06 g/cm3(Predicted)
Flammpunkt: 70 °C/0.8mm · 70°C/0.8mm
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 15.25 · 15.25±0.50(Predicted)
Farbe: White to Yellow to Orange
BRN: 2645 · 2645
InChI: InChI=1S/C7H9NO2/c1-2-10-7(9)6-4-3-5-8-6/h3-5,8H,2H2,1H3
InChIKey: PAEYAKGINDQUCT-UHFFFAOYSA-N
SMILES: N1C=CC=C1C(OCC)=O
LogP: 1.73 · 1.730 (est)
CAS Datenbank: 2199 · 2199-43-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (97.7%): 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 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (97.7%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 2933998090
risk_code: 41
hazard_code: Xi
safety_code: 24/25
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenEthyl pyrrole-2-carboxylate is a pyrole derivative used in the preparation of heterocyclic bioactive agents and other pharmaceutical compounds. A catalyst in olefin polymerization.