HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Bromopyrazole
4-BROMO-1H-PYRAZOLE · 1H-Pyrazole, 4-broMo- · Crizotinib Impurity 13 · 4-Bromo-1H-pyrazole 99% · DK660 · 93℃-96℃ · NSC 522023 · AKOS B001462
Identifikatoren & physikalische Daten
| CAS No. | 2075-45-8 |
|---|---|
| Summenformel | C3H3BrN2 |
| Durchschnittliche Molmasse | 146,97 g/mol |
| Monoisotopische Masse | 145,9479602 g/mol |
| SMILES | Brc1cn[nH]c1 |
| InChIKey | WVGCPEDBFHEHEZ-UHFFFAOYSA-N |
| PubChem CID | 16375 |
| ChEMBL | CHEMBL4440111 |
| EC No. | 629-057-5 |
| DTXSID | DTXSID50174826 |
Chemische & physikalische Eigenschaften
| XLogP | 0,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 28,7 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 6 |
| Formalladung | 0 |
| Komplexität | 48,1 |
| Schmelzpunkt | 93-96 °C (lit.) |
| Siedepunkt | 250-260 °C (lit.) |
| Dichte | 1.5979 (rough estimate) |
| Brechungsindex | 1.5260 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Chloroform, DMSO, MethanolSlightly soluble in water. |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 12.71±0.50(Predicted) |
| Farbe | White to cream |
| InChI | InChI=1S/C3H3BrN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6) |
| InChIKey | FHZALEJIENDROK-UHFFFAOYSA-N |
| SMILES | N1C=C(Br)C=N1 |
| CAS Datenbank | 2075-45-8(CAS DataBase Reference) |
| NIST chemische Informationen | 1H-pyrazole, 4-bromo-(2075-45-8) |
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 50 reports by companies from 10 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 | 29331990 |
| RTECS-Nr. | UQ6200000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Bromopyrazole can be used as starting material employed in a synthesis of 1,4′-bipyrazoles and in suzuki reaction.