4-Methylindol

4-Methylindole

HCID 85282CAS 16096-32-5

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Grundinformationen

Standard-SMILES: Cc1cccc2[nH]ccc12
InChIKey: PZOUSPYUWWUPPK-UHFFFAOYSA-N
Summenformel: C9H9N
Durchschnittliche Molmasse: 131,17 g/mol
Monoisotopische Masse: 131,07349929

Namen und Bezeichner

Bevorzugter Name: 4-Methylindole
IUPAC: 4-methyl-1H-indole
Lokaler Name: 4-Methylindol
Englischer Name: 4-Methylindole
Summenformel: C9H9N
Molmasse: 131.17

Namen und Synonyme

4-Methylindole16096-32-54-Methyl-1H-indoleIndole, 4-methyl-UNII-3338387XEAEINECS 240-262-53338387XEADTXSID20167043RefChem:99897DTXCID3089534240-262-5InChI=1/C9H9N/c1-7-3-2-4-9-8(7)5-6-10-9/h2-6,10H,1H

Weitere Namen anzeigen

4-METHYINDOLE4-METLYLINDOLEAKOS JY20825554-Methylindole>4-Methylindole,99%4-Methylindole ,98%

PZOUSPYUWWUPPK-UHFFFAOYSA-N1H-Indole, 4-methyl-4-methyl-indoleMFCD00005668SCHEMBL65514AKOS000265516AB00476PS-3408

Datenbank-Bezeichner

CAS: 16096-32-5
PubChem CID: 85282
DTXSID: DTXSID20167043
UNII: 3338387XEA
EC Number: 240-262-5
Nikkaji: J236.662B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 15,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 0
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 122

Physikochemische Eigenschaften

Schmelzpunkt: 5 °C · 5 °C
Siedepunkt: 267 °C · 267 °C
Dichte: 1.062 g/mL · 1.062 g/mL at 25 °C(lit.)
Brechungsindex: 1.606 · 1.606-1.608
Flammpunkt: 230 °C · >230°C
storage temp.: 2 · Keep in dark place,Inert atmosphere,2-8°C
Aggregatzustand: Liquid After Melting
pka: 17.36 · 17.36±0.30(Predicted)
Wichte: 1.062 · 1.062
Farbe: Clear yellow to brown
InChI: InChI=1S/C9H9N/c1-7-3-2-4-9-8(7)5-6-10-9/h2-6,10H,1H3
InChIKey: PZOUSPYUWWUPPK-UHFFFAOYSA-N
SMILES: N1C2=C(C(C)=CC=C2)C=C1
LogP: 2.54 · 2.540
CAS Datenbank: 16096 · 16096-32-5(CAS DataBase Reference)
NIST chemische Informationen: 1 H-Indole, · 1H-Indole, 4-methyl-(16096-32-5)

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 34 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

ridadr: 3334
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Light Sensitive/Keep Cold
safety_code: 24/25-36-26-37/39
hazard_class: IRRITANT, LIGHT SENSITIVE

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-methylindole (4-MID), was selected as a potential liquid organic hydrogen carrier (LOHC) because of its theoretical hydrogen storage density of 5.76 wt%, a melting point of 5 °C and a boiling point of 267 °C [1]. 4-Methylindole serves as a lead activator of the aryl hydrocarbon receptor (AhR), facilitating investigations into its effect on AhR nuclear translocation in LS180 cells[2]. Hydrogenation of 4-methylindole yields octahydro-4-methylindole (8H-4-MID) after solvent distillation[1].