HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Bromo-1-chloroisoquinoline
1-Chloro-4-bromoisoquinoline · 4-BROMO-1-CHLOROISOQUINOLINE · Isoquinoline, 4-bromo-1-chloro- · 4-Bromo-1-chloro-2-azanaphthalene · 4-BROMO-1-CHLOROISOQUINOLINE 66728-98-1
Identifikatoren & physikalische Daten
| CAS No. | 66728-98-1 |
|---|---|
| Summenformel | C9H5BrClN |
| Durchschnittliche Molmasse | 242,5 g/mol |
| Monoisotopische Masse | 240,92938894 g/mol |
| SMILES | Clc1ncc(Br)c2ccccc12 |
| InChIKey | HRWILRGBDZGABZ-UHFFFAOYSA-N |
| PubChem CID | 459766 |
| EC No. | 676-392-8 |
| DTXSID | DTXSID40332695 |
Chemische & physikalische Eigenschaften
| XLogP | 3,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 12,9 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 165 |
| Schmelzpunkt | 97 °C (decomp) |
| Siedepunkt | 328.8±22.0 °C(Predicted) |
| Dichte | 1.673±0.06 g/cm3(Predicted) |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2-8°C |
| pKa (Säurekonstante) | -0.02±0.31(Predicted) |
| InChI | InChI=1S/C9H5BrClN/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-5H |
| InChIKey | HRWILRGBDZGABZ-UHFFFAOYSA-N |
| SMILES | C1(Cl)C2=C(C=CC=C2)C(Br)=CN=1 |
| CAS Datenbank | 66728-98-1(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]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, 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. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (50%) |
| Zollcode | 2933499090 |
Anwendungen & Verwendung
Verwenden
4-Bromo-1-chloroisoquinoline is an isoquinoline derivative whose molecular structure contains substituents chlorine and bromine atoms at positions 1 and 4. The product can be used in metal-catalysed cross-coupling reactions and in the preparation of pharmaceuticals.