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1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
1-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole · 1-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole · 1-Methyl-5-(tetraMethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole · CBI-BB ZERO/005567 · e-5-boronic Acid PinacoL · 1-Methyl-1H-pyrazole-5-bo... · Pinacol 1-methyl-1h-pyrazole-5-borate · Pinacol 1-methyl-pyrazol-5-yl-boronate
Identifikatoren & physikalische Daten
| CAS No. | 847818-74-0 |
|---|---|
| Summenformel | C10H17BN2O2 |
| Durchschnittliche Molmasse | 208,07 g/mol |
| Monoisotopische Masse | 208,13830818 g/mol |
| SMILES | Cn1nccc1B1OC(C)(C)C(C)(C)O1 |
| InChIKey | HLXOVAMYQUFLPE-UHFFFAOYSA-N |
| PubChem CID | 4912908 |
| ChEMBL | CHEMBL3236900 |
| EC No. | 628-091-8 |
| DTXSID | DTXSID80406728 |
Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 36,3 |
|---|---|
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 242 |
| Schmelzpunkt | 67-71 °C |
| Siedepunkt | 308.3±15.0 °C(Predicted) |
| Dichte | 1.05±0.1 g/cm3(Predicted) |
| Lagerbedingungen | Inert atmosphere,Store in freezer, under -20°C |
| pKa (Säurekonstante) | 1.94±0.10(Predicted) |
| Aggregatzustand | crystal |
| Farbe | white |
| Löslichkeit | Slightly soluble in water. |
| InChI | InChI=1S/C10H17BN2O2/c1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5/h6-7H,1-5H3 |
| InChIKey | HLXOVAMYQUFLPE-UHFFFAOYSA-N |
| SMILES | N1(C)C(B2OC(C)(C)C(C)(C)O2)=CC=N1 |
| CAS Datenbank | 847818-74-0(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (97.7%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | No |
| Zollcode | 29349990 |
| R-Sätze (R) | 22-36/37/38 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26 |
| Gefahrenklasse | IRRITANTAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
1-Methyl-1H-pyrazole-5-boronic acid pinacol ester is used as a pharmaceutical intermediate, agrochemical intermediate.