ethyl 5-fluoro-1H-indole-2-carboxylate

HCID 2727899

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Grundinformationen

CAS: 348-36-7
Standard-SMILES: CCOC(=O)c1cc2cc(F)ccc2[nH]1
InChIKey: VIKOQTQMWBKMNA-UHFFFAOYSA-N
Summenformel: C11H10FNO2
Durchschnittliche Molmasse: 207,2 g/mol
Monoisotopische Masse: 207,06955678

Namen und Bezeichner

Bevorzugter Name: ethyl 5-fluoro-1H-indole-2-carboxylate
IUPAC: ethyl 5-fluoro-1H-indole-2-carboxylate
Englischer Name: Ethyl 5-fluoroindole-2-carboxylate
Summenformel: C11H10FNO2
Molmasse: 207.2

Namen und Synonyme

348-36-7ethyl 5-fluoro-1H-indole-2-carboxylate1H-Indole-2-carboxylic acid, 5-fluoro-, ethyl esterDTXSID50369477RefChem:595774DTXCID00320513609-032-5Ethyl 5-fluoroindole-2-carboxylate5-Fluoroindole-2-carboxylic acid ethyl ester2-carbethoxy-5-fluoroindoleMFCD00152076Maybridge1_006190

Weitere Namen anzeigen

Ethyl 5-fluoroindole2-ETHYLFORMATE-5-FLUOROINDOLEEthyl 5- fluoroindole -2- formateEthyl 5-fluoroindole-2-carboxylate 96%5-Fluoro-2-indolecarboxylic acid ethyl5-Fluoroindole-2-carboxylic acid ethyl este

STK282100AKOS001476058NCGC00341411-01Ethyl 5-fluoroindole-2-carboxylate, 96%EN300-112766AB01332088-025-F-ICA-OEtFT-0626126

Datenbank-Bezeichner

CAS: 348-36-7
PubChem CID: 2727899
DTXSID: DTXSID50369477
EC Number: 609-032-5
Nikkaji: J2.414.556E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,3
Polarare Oberfläche (TPSA): 42,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 15
Formalladung: 0
Komplexität: 247

Physikochemische Eigenschaften

Schmelzpunkt: 146 · 146-150 °C
Siedepunkt: 345.9 · 345.9±22.0 °C(Predicted)
Dichte: 1.291 · 1.291±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: powder to crystal
pka: 14.17 · 14.17±0.30(Predicted)
Farbe: White to Yellow to Orange
BRN: 170254 · 170254
InChI: 1S/C11H10FNO2/c1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10/h3-6,13H,2H2,1H3
InChIKey: VIKOQTQMWBKMNA-UHFFFAOYSA-N
SMILES: CCOC(=O)c1cc2cc(F)ccc2[nH]1
CAS Datenbank: 348 · 348-36-7(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 4 reports by companies from 3 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
hs_code: 2933998090
risk_code: 36/37/38
safety_code: 22-24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenReactant for preparation of antitumor agents 1 Reactant for preparation of antihyperlipidemic agents 2 Reactant for preparation of factor Xa inhibitors 3 Reactant for preparation of potential antiarrhythmic agents 4 Reactant for preparation of inhibitors of the cytosolic phospholipase A2 5 Reactant for preparation of thromboxane receptor antagonist and thromboxane synthase inhibitor via Mitsunobu reaction 6