4-Bromo-2,3-dihydro-1H-indole

HCID 13098386CAS 86626-38-2

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Grundinformationen

Standard-SMILES: Brc1cccc2c1CCN2
InChIKey: YCJCSDSXVHEBRU-UHFFFAOYSA-N
Summenformel: C8H8BrN
Durchschnittliche Molmasse: 198,06 g/mol
Monoisotopische Masse: 196,98401136

Namen und Bezeichner

Bevorzugter Name: 4-Bromo-2,3-dihydro-1H-indole
IUPAC: 4-bromo-2,3-dihydro-1H-indole
Englischer Name: 4-Bromoindoline
Summenformel: C8H8BrN
Molmasse: 198.06

Namen und Synonyme

86626-38-24-Bromo-2,3-dihydro-1H-IndoleDTXSID10518085RefChem:290570DTXCID30468891815-575-04-BromoindolineMFCD073716331H-Indole, 4-bromo-2,3-dihydro-SCHEMBL326593AKOS006285577CS-W006183

Weitere Namen anzeigen

4-bromoindoline hydrochloride1H-Indole,4-broMo-2,3-dihydro-4-Bromo-2,3-dihydro-1H-indoline4-BroMo-2,3-dihydro-1H-indole 1HCl salt4-BROMO-2,3-DIHYDRO-1H-INDOLE HYDROCHLORIDE4-Bromoindoline 4-Bromo-2,3-dihydro-1H-indole in stock Factory

SB39168BL008582SY012369EN300-136865Z11981723824-BROMOINDOLINE HCLAM20041267FT-0737011

Datenbank-Bezeichner

CAS: 86626-38-2
PubChem CID: 13098386
DTXSID: DTXSID10518085
EC Number: 815-575-0

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 12 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 126

Physikochemische Eigenschaften

Siedepunkt: 278.8 · 278.8±29.0 °C(Predicted)
Dichte: 1.514 · 1.514±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
pka: 4.2 · 4.20±0.20(Predicted)
Aggregatzustand: liquid
Farbe: Brown to reddish brown
InChI: InChI=1S/C8H8BrN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-3,10H,4-5H2
InChIKey: YCJCSDSXVHEBRU-UHFFFAOYSA-N
SMILES: N1C2=C(C(Br)=CC=C2)CC1

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

hs_code: 2933998090

Chemie und Industrie

Anwendungen

Verwenden4-Bromoindoline is a simple active pharmaceutical building block that can be used as a basic skeleton for the preparation of the migraine drug Sumatriptan.