HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5,6,7,8-Tetrahydroisochinolin
5,6,7,8-Tetrahydroisoquinoline 95% · 3,4-CYCLOHEXENOPYRIDINE · 5,6,7,8-TETRAHYDROISOQUINOLINE · Isoquinoline,5,6,7,8-tetrahydro- · 5,6,7,8-TETRAHYDROISOQUINOLINE 98+% · 5,6,7,8-Tetrahydroisoquinoline, 95% · 5,6,7,8-TETRAHYDROISOQUINOLINE ISO 9001：2015 REACH · 4-(1-pyrrolidinyl)-1-(3-thiophenyl)-1-butanol hydrochloride
Identifikatoren & physikalische Daten
| CAS No. | 36556-06-6 |
|---|---|
| Summenformel | C9H11N |
| Durchschnittliche Molmasse | 133,19 g/mol |
| Monoisotopische Masse | 133,08914935 g/mol |
| SMILES | c1cc2c(cn1)CCCC2 |
| InChIKey | HTMGQIXFZMZZKD-UHFFFAOYSA-N |
| PubChem CID | 119010 |
| ChEMBL | CHEMBL121919 |
| EC No. | 253-098-4 |
| DTXSID | DTXSID40190050 |
| Lokaler Name | 5,6,7,8-Tetrahydroisochinolin |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 12,9 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 111 |
| Schmelzpunkt | 146.5°C |
| Siedepunkt | 106-108 °C13 mm Hg(lit.) |
| Dichte | 1.03 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.545(lit.) |
| Flammpunkt | 212 °F |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| pKa (Säurekonstante) | 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 | 36556-06-6(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (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. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29334900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
5,6,7,8-Tetrahydroisoquinoline was used in total synthesis of (±)-desoxycodeine-D. It was also used in the synthesis of 7,8-dihydroisoquinolin-5(6H)-one.