HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Isoquinoline, 1-chloro-
chloroisoquinoline · 1-Chloroisoquinone · 1-CHLOROISOQUINOLINE · Isoquinoline, 1-chloro- · 1-Chloroisoquinoline,95% · 1-Chloroisoquinoline 95% · 1-Chloroisoquinoline >1-Chloroisoquinoline, 97+% · 1-Chloroisoquinoline, 97+% 5GR
Identifikatoren & physikalische Daten
| CAS No. | 19493-44-8 |
|---|---|
| Summenformel | C9H6ClN |
| Durchschnittliche Molmasse | 163,6 g/mol |
| Monoisotopische Masse | 163,01887687 g/mol |
| SMILES | Clc1nccc2ccccc12 |
| InChIKey | MSQCQINLJMEVNJ-UHFFFAOYSA-N |
| PubChem CID | 140539 |
| EC No. | 628-561-2 |
| DTXSID | DTXSID60173143 |
Chemische & physikalische Eigenschaften
| XLogP | 3,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 12,9 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 138 |
| SpringerMaterials Properties | Density |
| Schmelzpunkt | 31-36 °C (lit.) |
| Siedepunkt | 274-275 °C/768 mmHg (lit.) |
| Dichte | 1.2108 (rough estimate) |
| Brechungsindex | 1.6342 (estimate) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Inert atmosphere,2-8°C |
| Aggregatzustand | Low Melting Solid, Crystals and/or Chunks |
| pKa (Säurekonstante) | 2.03±0.30(Predicted) |
| Farbe | White to yellow |
| Löslichkeit | Insoluble in water. |
| BRN | 2996 |
| InChI | 1S/C9H6ClN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H |
| InChIKey | MSQCQINLJMEVNJ-UHFFFAOYSA-N |
| SMILES | Clc1nccc2ccccc12 |
| CAS Datenbank | 19493-44-8(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 48 reports by companies from 7 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) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Used in a Mn-catalyzed cross-coupling with aryl- and alkylmagnesium halides.1 Also used in a Pd-catalyzed cross-coupling with heteroaryl boronic acids and esters.2