Indol-5-ylmethylether

5-Methoxyindole

HCID 13872CAS 1006-94-6

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Grundinformationen

Standard-SMILES: COc1ccc2[nH]ccc2c1
InChIKey: DWAQDRSOVMLGRQ-UHFFFAOYSA-N
Summenformel: C9H9NO
Durchschnittliche Molmasse: 147,17 g/mol
Monoisotopische Masse: 147,06841391

Überblick

5-methoxyindole is a member of indoles.

Namen und Bezeichner

Bevorzugter Name: 5-Methoxyindole
IUPAC: 5-methoxy-1H-indole
Lokaler Name: Indol-5-ylmethylether
Englischer Name: 5-Methoxyindole
Summenformel: C9H9NO
Molmasse: 147.17

Namen und Synonyme

5-METHOXYINDOLE1006-94-65-Methoxy-1H-indole1H-Indole, 5-methoxy-FemedolIndole, 5-methoxy-5-Methoxy indoleIndol-5-yl methyl etherDQM3AS43PQNSC-521752DTXSID80143424RefChem:103062

Weitere Namen anzeigen

Methoxyindole 99% indol-5-yl methyl ether5-methoxy-indolAKOS JY2082918methoxy-5indole5-MethoxyindoleF

DTXCID2065915213-745-3Methoxy-5 indoleMFCD000056745Methoxyindole5-methoxyindol5-methoxy-indoleNSC 521752

Datenbank-Bezeichner

CAS: 1006-94-6
PubChem CID: 13872
DTXSID: DTXSID80143424
ChEMBL: CHEMBL280311
ChEBI: CHEBI:167807
UNII: DQM3AS43PQ
EC Number: 213-745-3
Nikkaji: J12.258K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
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

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

Physikochemische Eigenschaften

Schmelzpunkt: 52 · 52-55 °C (lit.)
Siedepunkt: 176 · 176-178 °C/17 mmHg (lit.)
Dichte: 1.1135 · 1.1135 (rough estimate)
Brechungsindex: 1.531 · 1.5310 (estimate)
Flammpunkt: 176 · 176-178°C/17mm
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform, Methanol
pka: 16.7 · 16.70±0.30(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White to light brownish
Wasserlöslichkeit: insoluble
BRN: 116722 · 116722
InChI: 1S/C9H9NO/c1-11-8-2-3-9-7(6-8)4-5-10-9/h2-6,10H,1H3
InChIKey: DWAQDRSOVMLGRQ-UHFFFAOYSA-N
SMILES: COc1ccc2[nH]ccc2c1
CAS Datenbank: 1006 · 1006-94-6(CAS DataBase Reference)
NIST chemische Informationen: 1 H-Indole, · 1H-Indole, 5-methoxy-(1006-94-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 3.8% (2 of 52) of reports.

Warning

H315 (96.2%): 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 52 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (96.2%)

Sicherheitsdaten

F: 8
wgk: 3
hs_code: 29339900
RTECS-Nr.: NL9500000
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-24/25-37/39
hazard_class: IRRITANT, KEEP COLD, LIGHT SENSITIVE
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden5-Methoxyindole (cas# 1006-94-6) is a compound useful in organic synthesis. It can be used to synthesis 1-(Phenylsulfonyl)-5-methoxy-1H-indole.

Darstellung · 1 Eintrag

synthetischeThe synthesis of 5-methoxyindole from 5-methoxy-2-oxindole: Conversion of 5-methoxy-2-oxindole to 5-methoxyindole was accomplishedby the chlorination of 5-methoxy-2-oxindole with triphenylphosphine-carbontetrachloride in acetonitrile followed by the catalytic reduction of a chlorine atom in 66% total yield.