5,6,7,8-Tetrahydroisochinolin

5,6,7,8-Tetrahydroisoquinoline

HCID 119010CAS 36556-06-6

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Grundinformationen

Standard-SMILES: c1cc2c(cn1)CCCC2
InChIKey: HTMGQIXFZMZZKD-UHFFFAOYSA-N
Summenformel: C9H11N
Durchschnittliche Molmasse: 133,19 g/mol
Monoisotopische Masse: 133,08914935

Namen und Bezeichner

Bevorzugter Name: 5,6,7,8-Tetrahydroisoquinoline
IUPAC: 5,6,7,8-tetrahydroisoquinoline
Lokaler Name: 5,6,7,8-Tetrahydroisochinolin
Englischer Name: 5,6,7,8-TETRAHYDROISOQUINOLINE
Summenformel: C9H11N
Molmasse: 133.19

Namen und Synonyme

5,6,7,8-Tetrahydroisoquinoline36556-06-65,6,7,8-Tetrahydro-isoquinolineEINECS 253-098-4DTXSID40190050RefChem:101098DTXCID50112541253-098-4HTMGQIXFZMZZKD-UHFFFAOYSA-NInChI=1/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h5-7H,1-4HMFCD00012168Isoquinoline, 5,6,7,8-tetrahydro-

Weitere Namen anzeigen

5,6,7,8-Tetrahydroisoquinoline 95%3,4-CYCLOHEXENOPYRIDINEIsoquinoline,5,6,7,8-tetrahydro-5,6,7,8-TETRAHYDROISOQUINOLINE 98+%5,6,7,8-TETRAHYDROISOQUINOLINE ISO 9001：2015 REACH4-(1-pyrrolidinyl)-1-(3-thiophenyl)-1-butanol hydrochloride

SCHEMBL28211BDBM50369456AKOS000121445SB368515,6,7,8-Tetrahydroisoquinoline, 95%SY029025CS-0114104T1230

Datenbank-Bezeichner

CAS: 36556-06-6
PubChem CID: 119010
DTXSID: DTXSID40190050
ChEMBL: CHEMBL121919
EC Number: 253-098-4
Nikkaji: J28.303G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 12,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 111

Physikochemische Eigenschaften

Schmelzpunkt: 146.5 °C · 146.5°C
Siedepunkt: 106 · 106-108 °C13 mm Hg(lit.)
Dichte: 1.03 g/mL · 1.03 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.545(lit.)
Flammpunkt: 212 °F · 212 °F
storage temp.: Inert atmosphere,Room Temperature
pka: 6.37 · 6.37±0.20(Predicted)
Aggregatzustand: Liquid
Farbe: Clear pale yellow
InChI: InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h5-7H,1-4H2
InChIKey: HTMGQIXFZMZZKD-UHFFFAOYSA-N
SMILES: C1C2=C(CCCC2)C=CN=1
CAS Datenbank: 36556 · 36556-06-6(CAS DataBase Reference)

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 44 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

wgk: 3
hs_code: 29334900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden5,6,7,8-Tetrahydroisoquinoline was used in total synthesis of (±)-desoxycodeine-D. It was also used in the synthesis of 7,8-dihydroisoquinolin-5(6H)-one.