5-Benzyloxyindol

5-Benzyloxyindole

HCID 14624CAS 1215-59-4

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Grundinformationen

Standard-SMILES: c1ccc(COc2ccc3[nH]ccc3c2)cc1
InChIKey: JCQLPDZCNSVBMS-UHFFFAOYSA-N
Summenformel: C15H13NO
Durchschnittliche Molmasse: 223,27 g/mol
Monoisotopische Masse: 223,09971404

Namen und Bezeichner

Bevorzugter Name: 5-Benzyloxyindole
IUPAC: 5-phenylmethoxy-1H-indole
Lokaler Name: 5-Benzyloxyindol
Englischer Name: 5-Benzyloxyindole
Summenformel: C15H13NO
Molmasse: 223.27

Namen und Synonyme

5-Benzyloxyindole1215-59-45-(Benzyloxy)-1H-indole1H-Indole, 5-(phenylmethoxy)-Benzyloxy-5 indoleINDOLE, 5-BENZYLOXY-Indole, 5-(benzyloxy)-5-(phenylmethoxy)indoleBenzyloxy-5 indole [French]5-(Phenylmethoxy)-1H-indoleNSC 62895UNII-YCI4Z02E1C

Weitere Namen anzeigen

bredreck`s5-Benzyindole5-benzyloxy-indolBENZYLOXYINDOLE(5-)TIMTEC-BB SBB0033315-BENZYLOXY-1H-INDOLE5-Benzyloxyindole,95%

EINECS 214-930-1YCI4Z02E1CBRN 0173532NSC-62895DTXSID801532855-21-03-00019 (Beilstein Handbook Reference)BENZYL 1H-INDOL-5-YL ETHERRefChem:102057

Datenbank-Bezeichner

CAS: 1215-59-4
PubChem CID: 14624
DTXSID: DTXSID80153285
ChEMBL: CHEMBL1288719
UNII: YCI4Z02E1C
EC Number: 214-930-1
Nikkaji: J40.604J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,6
Polarare Oberfläche (TPSA): 25 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 3
Schwere Atome: 17
Formalladung: 0
Komplexität: 237

Physikochemische Eigenschaften

Schmelzpunkt: 100 · 100-104 °C (lit.)
Siedepunkt: 364.56 °C · 364.56°C (rough estimate)
Dichte: 1.0707 · 1.0707 (rough estimate)
Brechungsindex: 1.55 · 1.5500 (estimate)
storage temp.: 2 · 2-8°C
Löslichkeit: ethanol: may be hazy yellow
Aggregatzustand: powder
pka: 16.63 · 16.63±0.30(Predicted)
Farbe: white to light yellow
BRN: 173532 · 173532
InChI: InChI=1S/C15H13NO/c1-2-4-12(5-3-1)11-17-14-6-7-15-13(10-14)8-9-16-15/h1-10,16H,11H2
InChIKey: JCQLPDZCNSVBMS-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(OCC3=CC=CC=C3)C=C2)C=C1
CAS Datenbank: 1215 · 1215-59-4(CAS DataBase Reference)
NIST chemische Informationen: 1 H-indole, · 1H-indole, 5-(phenylmethoxy)-(1215-59-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H228 (10%): Flammable solid [Danger Flammable solids]

P210, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 10 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesFlam. Sol. 1 (10%)

Sicherheitsdaten

F: 8-10
wgk: 3
hs_code: 29339990
RTECS-Nr.: NL4850000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-24/25-22
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenReactant in regio- and stereoselective morpholine-catalyzed direct C-3 alkenylation with α,β-unsaturated aldehydes Reactant in selective debenzylation of protective groups using SiliaCat-palladium under mild reaction conditions Reactant in metal-free Friedel-Crafts alkylation reactions Reactant in preparation of protein kinase (PKC) inhibitors Reactant in preparation of indole/quinoline carbothioic acid amide derivatives.