Ethylindol-2-carboxylat

Ethyl indole-2-carboxylate

HCID 73125CAS 3770-50-1

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Grundinformationen

Standard-SMILES: CCOC(=O)c1cc2ccccc2[nH]1
InChIKey: QQXQAEWRSVZPJM-UHFFFAOYSA-N
Summenformel: C11H11NO2
Durchschnittliche Molmasse: 189,21 g/mol
Monoisotopische Masse: 189,07897859

Namen und Bezeichner

Bevorzugter Name: Ethyl indole-2-carboxylate
IUPAC: ethyl 1H-indole-2-carboxylate
Lokaler Name: Ethylindol-2-carboxylat
Englischer Name: Ethyl indole-2-carboxylate
Summenformel: C11H11NO2
Molmasse: 189.21

Namen und Synonyme

Ethyl indole-2-carboxylateEthyl 1H-indole-2-carboxylate2-CarbethoxyindoleIndole-2-carboxylic acid, ethyl ester1H-Indole-2-carboxylic acid ethyl ester2-EthoxycarbonylindoleUNII-WR9Y4AXI3QWR9Y4AXI3QNSC 10076DTXSID60191140EINECS 223-206-4NSC-10076

Weitere Namen anzeigen

ICA-OEtTIMTEC-BB SBB003670Ethyl indole-2-carboSPECS AF-966/00545036PERINDOPRIL INTERMEDIATESETHYL 2-INDOLECARBOXYLATE

RefChem:138956DTXCID70113631Indole-2-carboxylic acid, ethyl ester (8CI)223-206-4InChI=1/C11H11NO2/c1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h3-7,12H,2H2,1HQQXQAEWRSVZPJM-UHFFFAOYSA-N3770-50-1Indole-2-carboxylic acid ethyl ester

Datenbank-Bezeichner

CAS: 3770-50-1
PubChem CID: 73125
DTXSID: DTXSID60191140
ChEMBL: CHEMBL84245
UNII: WR9Y4AXI3Q
EC Number: 223-206-4
Nikkaji: J217.667J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,2
Polarare Oberfläche (TPSA): 42,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 14
Formalladung: 0
Komplexität: 217

Physikochemische Eigenschaften

Schmelzpunkt: 122 · 122-125 °C (lit.)
Siedepunkt: 324.47 °C · 324.47°C (rough estimate)
Dichte: 1.1596 · 1.1596 (rough estimate)
Brechungsindex: 1.5012 · 1.5012 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 15.01 · 15.01±0.30(Predicted)
Aggregatzustand: Crystals or Crystalline Powder
Farbe: White to yellow
BRN: 146395 · 146395
InChI: InChI=1S/C11H11NO2/c1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h3-7,12H,2H2,1H3
InChIKey: QQXQAEWRSVZPJM-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC=C2)C=C1C(OCC)=O
CAS Datenbank: 3770 · 3770-50-1(CAS DataBase Reference)
NIST chemische Informationen: 1 H-indole-2-carboxylic · 1H-indole-2-carboxylic acid, ethyl ester(3770-50-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29339990
hazard_note: Keep Cold
safety_code: 24/25
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Darstellung · 1 Eintrag

synthetischeIndole-2-carb-oxy-lic acid (0.50 g, 3.1 mmol) was dissolved in SOCl2 (19 ml) at 0°C. After stirring for 1 h, the solution was rotary evaporated, and the resulting oil was added to absolute ethanol (17 ml) at room temperature. After stirring overnight, the solution was vacuum filtered to yield ethyl 1H-indole-2-carboxyl-ate as a beige solid, which was recrystallized from methanol to yield 0.54 g (2.9 mmol, 93%) of the product[1].