HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3,5-Dimethylisoxazole-4-boronic acid pinacol ester
3,5-DIMETHYL-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)ISOXAZOLE · Talazoparib Impurity 1 · -4-(4,4,5,5-tetramethyL · 3,5-Dimethylisoxazole-4-b... · 3,5-DIMETHYL-4-(4,4,5,5-TETRAMETHY · 3,5-DIMETHYLISOXAZOLEBORONIC ACID PINACOL ESTER · 5-DIMETHYLISOXAZOLE-4-BORONIC ACID PINACOL ESTER · 3,5-Dimethyl-4-isoxazoleboronic Acid Pinacol Ester
Identifikatoren & physikalische Daten
| CAS No. | 832114-00-8 |
|---|---|
| Summenformel | C11H18BNO3 |
| Durchschnittliche Molmasse | 223,08 g/mol |
| Monoisotopische Masse | 223,13797384 g/mol |
| SMILES | Cc1noc(C)c1B1OC(C)(C)C(C)(C)O1 |
| InChIKey | CVLHETBAROWASE-UHFFFAOYSA-N |
| PubChem CID | 2758656 |
| EC No. | 675-095-0 |
| DTXSID | DTXSID80374433 |
Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 44,5 |
|---|---|
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 266 |
| Schmelzpunkt | 95-99 °C(lit.) |
| Siedepunkt | 324.7±42.0 °C(Predicted) |
| Dichte | 1.05±0.1 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | -1.50±0.28(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White to pale brown |
| InChI | InChI=1S/C11H18BNO3/c1-7-9(8(2)14-13-7)12-15-10(3,4)11(5,6)16-12/h1-6H3 |
| InChIKey | CVLHETBAROWASE-UHFFFAOYSA-N |
| SMILES | O1C(C)=C(B2OC(C)(C)C(C)(C)O2)C(C)=N1 |
| CAS Datenbank | 832114-00-8(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (37.5%): 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 8 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (37.5%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29349990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36/37/39 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3,5-Dimethylisoxazole-4-boronic acid, pinacol ester