3,4-Dihydroxy-thiophene-2,5-dicarboxylic acid diethyl ester

HCID 245503CAS 1822-66-8

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Grundinformationen

Standard-SMILES: CCOC(=O)c1sc(C(=O)OCC)c(O)c1O
InChIKey: YOKOBAHUBJPMGP-UHFFFAOYSA-N
Summenformel: C10H12O6S
Durchschnittliche Molmasse: 260,27 g/mol
Monoisotopische Masse: 260,0354591

Namen und Bezeichner

Bevorzugter Name: 3,4-Dihydroxy-thiophene-2,5-dicarboxylic acid diethyl ester
IUPAC: diethyl 3,4-dihydroxythiophene-2,5-dicarboxylate
Englischer Name: 3,4-Dihydroxy-thiophene-2,5-dicarboxylic acid diethyl ester
Summenformel: C10H12O6S
Molmasse: 260.27

Namen und Synonyme

3,4-dihydroxy-thiophene-2,5-dicarboxylic acid diethyl esterRefChem:486229623-934-61822-66-8Diethyl 3,4-dihydroxythiophene-2,5-dicarboxylate3,4-Dihydroxythiophene-2,5-dicarboxylic acid diethyl esterMFCD03094035Diethyl 3,4-dihydroxy-thiophene-2,5-dicarboxylateC10H12O6S2,5-diethyl 3,4-dihydroxythiophene-2,5-dicarboxylate2,5-THIOPHENEDICARBOXYLIC ACID, 3,4-DIHYDROXY-, 2,5-DIETHYL ESTER2,5-dicarbethoxy-3,4-dihydroxythiophene

Weitere Namen anzeigen

DicetolNSC 57502dihydroxythiophen3,4-Dihydroxy-2,5-dicarbethoxythiophene3,4-DIHYDROXY-THIOPHENE-2,5-DICARBOXYLIC2,5-Bis(ethoxycarbonyl)thiophene-3,4-diol2,5-Diethoxycarbonyl-3,4-dihydroxythiopheneiethyl3,4-dihydroxythiophene-2,5-dicarboxylateDiethyl 3,4-dihydroxythiophen-2,5-dicarboxylateDiethyl 3,4-dihydroxy-2,5-thiophenedicarboxylate

3,4-Dihydroxythiophene-2,5-dicarboxylic aciddiethyl esterethyl 5-(ethoxycarbonyl)-3,4-dihydroxythiophene-2-carboxylateNSC575022,5-Thiophenedicarboxylic acid, 3,4-dihydroxy-, diethyl esterDiethyl3,4-dihydroxythiophene-2,5-dicarboxylateSCHEMBL1141274DTXSID80288763YOKOBAHUBJPMGP-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 1822-66-8
PubChem CID: 245503
DTXSID: DTXSID80288763
EC Number: 623-934-6
Nikkaji: J651.768D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,1
Polarare Oberfläche (TPSA): 121 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 6
Schwere Atome: 17
Formalladung: 0
Komplexität: 267

Physikochemische Eigenschaften

Schmelzpunkt: 132 · 132-135 °C(lit.)
Siedepunkt: 153 °C · 153 °C
Dichte: 1.017 g/mL · 1.017 g/mL at 25 °C
Brechungsindex: 20 · n20/D 1.4589
Flammpunkt: 150 °F · 150 °F
storage temp.: 2 · 2-8°C(protect from light)
pka: 8.4 · 8.40±0.20(Predicted)
InChI: InChI=1S/C10H12O6S/c1-3-15-9(13)7-5(11)6(12)8(17-7)10(14)16-4-2/h11-12H,3-4H2,1-2H3
InChIKey: YOKOBAHUBJPMGP-UHFFFAOYSA-N
SMILES: C1(C(OCC)=O)SC(C(OCC)=O)=C(O)C=1O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (97.6%): 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 42 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 (97.6%)

Sicherheitsdaten

wgk: 3
hs_code: 2934999090
risk_code: 61-20/21-36-36/37/38
hazard_code: T,Xi
safety_code: 53-45-36-26-36/37

Chemie und Industrie

Anwendungen

Verwenden3,4-Dihydroxythiophene-2,5-dicarboxylic Acid Diethyl Ester is an intermediate used to prepare alkylenedioxythiophene monomers to obtain electrochromic conducting polymers.