Diethyl 3,4-pyrroledicarboxylate

HCID 688199CAS 41969-71-5

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Grundinformationen

Standard-SMILES: CCOC(=O)c1c[nH]cc1C(=O)OCC
InChIKey: QKXBVVVYILIRDO-UHFFFAOYSA-N
Summenformel: C10H13NO4
Durchschnittliche Molmasse: 211,21 g/mol
Monoisotopische Masse: 211,0844579

Namen und Bezeichner

Bevorzugter Name: Diethyl 3,4-pyrroledicarboxylate
IUPAC: diethyl 1H-pyrrole-3,4-dicarboxylate
Englischer Name: Diethyl 3,4-pyrroledicarboxylate
Summenformel: C10H13NO4
Molmasse: 211.21

Namen und Synonyme

41969-71-5Diethyl 3,4-pyrroledicarboxylateDTXSID90350829RefChem:587135DTXCID90301896628-329-0diethyl 1H-pyrrole-3,4-dicarboxylate3,4-diethyl 1H-pyrrole-3,4-dicarboxylateMFCD001920331H-pyrrole-3,4-dicarboxylic acid diethyl esterDiethyl pyrrole-3,4-dicarboxylateSCHEMBL4045529

Weitere Namen anzeigen

Diethyl 3,4-pyrroledicarboxylate 98%1H-Pyrrole-3,4-dicarboxylic acid, 3,4-diethyl ester

AS-39139CS-0308073EN300-106855DOWANOL(TM)PNBDiethyl-3,4-pyrroledicarboxyDiethyl-3,4-pyrroledicarboxylateRBA96971AKOS015898337

Datenbank-Bezeichner

CAS: 41969-71-5
PubChem CID: 688199
DTXSID: DTXSID90350829
EC Number: 628-329-0
Nikkaji: J1.633.473A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 68,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 6
Schwere Atome: 15
Formalladung: 0
Komplexität: 218

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Schmelzpunkt: 147 · 147-149 °C (dec.) (lit.)
Siedepunkt: 373.5 · 373.5±22.0 °C(Predicted)
Dichte: 1.196 · 1.196±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 13.83 · 13.83±0.50(Predicted)
InChI: 1S/C10H13NO4/c1-3-14-9(12)7-5-11-6-8(7)10(13)15-4-2/h5-6,11H,3-4H2,1-2H3
InChIKey: QKXBVVVYILIRDO-UHFFFAOYSA-N
SMILES: CCOC(=O)c1c[nH]cc1C(=O)OCC

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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenDiethyl 3,4-pyrroledicarboxylate may be used in the synthesis of trisubstituted pyrroles like diethyl 1-hydroxymethyl-3,4-pyrroledicarboxylate and diethyl 1-benzoyloxyrmethyl-3,4-pyrroledicarboxylate. It is also used to prepare pyrrole copolymer soft actuators with reduced electrochemical creep and actuating strain.