Methyl indole-6-carboxylate

HCID 639844CAS 50820-65-0

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Grundinformationen

Standard-SMILES: COC(=O)c1ccc2cc[nH]c2c1
InChIKey: AYYOZKHMSABVRP-UHFFFAOYSA-N
Summenformel: C10H9NO2
Durchschnittliche Molmasse: 175,18 g/mol
Monoisotopische Masse: 175,06332853

Namen und Bezeichner

Bevorzugter Name: Methyl indole-6-carboxylate
IUPAC: methyl 1H-indole-6-carboxylate
Englischer Name: Methyl indole-6-carboxylate
Summenformel: C10H9NO2
Molmasse: 175.18

Namen und Synonyme

Methyl indole-6-carboxylate50820-65-0Indole-6-carboxylic acid methyl esterDTXSID80348674RefChem:817801DTXCID10299746610-576-0methyl 1H-indole-6-carboxylate1H-indole-6-carboxylic acid, methyl esterMFCD002110631H-indole-6-carboxylic acid methyl ester6-methoxycarbonylindole

Weitere Namen anzeigen

e-6-carboxyLRARECHEM AL BF 1265Methyindole-6-carboxylateTheindole -6-Methyl forMateMethyleindole-6-carboxylate6-(Methoxycarbonyl)-1H-indoleMethylIndole-6-carboxylate>

Indole-7-carboxylate6-carbomethoxyindoleIndole-6-carboxylateA1COXmethyl 6-indolecarboxylatemethyl indole-6carboxylatemethyl-6-indolecarboxylatemethyl-indole-6-caroxylate

Datenbank-Bezeichner

CAS: 50820-65-0
PubChem CID: 639844
DTXSID: DTXSID80348674
ChEMBL: CHEMBL4212523
EC Number: 610-576-0
Nikkaji: J258.259G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
Polarare Oberfläche (TPSA): 42,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 205

Physikochemische Eigenschaften

Schmelzpunkt: 76 · 76-80 °C (lit.)
Siedepunkt: 331.7 · 331.7±15.0 °C(Predicted)
Dichte: 1.253 · 1.253±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform, Methanol
pka: 15.8 · 15.80±0.30(Predicted)
Aggregatzustand: Powder or Crystalline Powder
Farbe: White to pale brown
BRN: 141837 · 141837
InChI: InChI=1S/C10H9NO2/c1-13-10(12)8-3-2-7-4-5-11-9(7)6-8/h2-6,11H,1H3
InChIKey: AYYOZKHMSABVRP-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC(C(OC)=O)=C2)C=C1
CAS Datenbank: 50820 · 50820-65-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (97.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.