4-Methoxy-1H-indole

HCID 138363CAS 4837-90-5

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Grundinformationen

Standard-SMILES: COc1cccc2[nH]ccc12
InChIKey: LUNOXNMCFPFPMO-UHFFFAOYSA-N
Summenformel: C9H9NO
Durchschnittliche Molmasse: 147,17 g/mol
Monoisotopische Masse: 147,06841391

Namen und Bezeichner

Bevorzugter Name: 4-Methoxy-1H-indole
IUPAC: 4-methoxy-1H-indole
Englischer Name: 4-Methoxyindole
Summenformel: C9H9NO
Molmasse: 147.17

Namen und Synonyme

4-Methoxyindole4-Methoxy-1H-indoleLUNOXNMCFPFPMO-UHFFFAOYSA-DTXSID001975001HIndole, 4methoxyRefChem:524489DTXCID70119991622-799-0InChI=1/C9H9NO/c1-11-9-4-2-3-8-7(9)5-6-10-8/h2-6,10H,1H34837-90-51H-Indole, 4-methoxy-MFCD00009737

Weitere Namen anzeigen

AKOS JY20826194-METHOXYLINDOLEMethoxyindole,98%4-Methoxyindole>4-Methoxyindole,99%4-Methoxyindole 99%4-METHOXYINDOLE 98+%

1H-Indol-4-yl methyl ether4-methoxy-indoleIndole, 4-methoxy-CS-W008893PB19861AC-23013SY001984EN300-96752

Datenbank-Bezeichner

CAS: 4837-90-5
PubChem CID: 138363
DTXSID: DTXSID00197500
ChEMBL: CHEMBL2018155
EC Number: 622-799-0
Nikkaji: J236.391G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 25 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 138

Experimentelle und physikochemische Eigenschaften

Physical DescriptionOff-white powder; [Sigma-Aldrich MSDS]

Kovats Retention Index2114

Physikochemische Eigenschaften

Schmelzpunkt: 69 · 69-70 °C (lit.)
Siedepunkt: 181 · 181-183 °C/24 mmHg (lit.)
Dichte: 1.1135 · 1.1135 (rough estimate)
Brechungsindex: 1.531 · 1.5310 (estimate)
Flammpunkt: 181 · 181-183°C/24mm
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: 50 mg/mL, · ethanol: soluble50mg/mL, clear, faintly yellow
pka: 17.22 · 17.22±0.30(Predicted)
Aggregatzustand: Crystalline Powder and/or Chunks
Farbe: White
BRN: 122456 · 122456
InChI: 1S/C9H9NO/c1-11-9-4-2-3-8-7(9)5-6-10-8/h2-6,10H,1H3
InChIKey: LUNOXNMCFPFPMO-UHFFFAOYSA-N
SMILES: COc1cccc2[nH]ccc12
LogP: 2.06 · 2.060 (est)
CAS Datenbank: 4837 · 4837-90-5(CAS DataBase Reference)
NIST chemische Informationen: 1 H-Indole, · 1H-Indole, 4-methoxy-(4837-90-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): 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.