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2,8,9-Triisobutyl-2,5,8,9-tetraaza-1-phosphabicyclo(3.3.3)undecane
2,8,9-TRIISOBUTYL-2,5,8,9-TETRAAZA-1-PHOSPHABICYCLO[3.3.3]UNDECANE · TRIISOBUTYLPHOSPHATRANE · 2,8,9-Tris(2-methylpropyl)-2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecane · Triisobutylazaphosphatrane · 2,8,9-TRIISOBUTYL-2,5,8,9-TETRA AZA-1-P& · Tri-i-butyl-tetraaza-1-phosphabicyclo-undecane · 2,8 9-TRI-I-BUTYL-2,5,8 9-TETRAAZA-1-PHOSPHABICYCLO[3.3.3]UNDECANE · 2,8,9-Triisobutyl-2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecane 97%
Identifikatoren & physikalische Daten
| CAS No. | 331465-71-5 |
|---|---|
| Summenformel | C18H39N4P |
| Durchschnittliche Molmasse | 342,5 g/mol |
| Monoisotopische Masse | 342,29123388 g/mol |
| SMILES | CC(C)CN1CCN2CCN(CC(C)C)P1N(CC(C)C)CC2 |
| InChIKey | WFHPXSHLCFHEIA-UHFFFAOYSA-N |
| PubChem CID | 4571243 |
| EC No. | 812-117-1 |
| DTXSID | DTXSID90404376 |
Chemische & physikalische Eigenschaften
| XLogP | 4,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 13 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 23 |
| Formalladung | 0 |
| Komplexität | 296 |
| Ionization Efficiency | Positive5.042.7Agilent XCTElectrospray ionizationformic acid (5.3nM) |
| Siedepunkt | 397.4±41.0 °C(Predicted) |
| Dichte | 0.964 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.5020(lit.) |
| Flammpunkt | 155 °F |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2-8°C |
| pKa (Säurekonstante) | 8.90±0.20(Predicted) |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless to yellow |
| InChI | 1S/C18H39N4P/c1-16(2)13-20-10-7-19-8-11-21(14-17(3)4)23(20)22(12-9-19)15-18(5)6/h16-18H,7-15H2,1-6H3 |
| InChIKey | WFHPXSHLCFHEIA-UHFFFAOYSA-N |
| SMILES | CC(C)CN1CCN2CCN(CC(C)C)P1N(CC2)CC(C)C |
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)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN1155 - class 3 - PG 1 - Diethyl ether |
| Zollcode | 29310099 |
| R-Sätze (R) | 36/37/38-67-66-22-19-11 |
| Gefahrensymbole | F,Xn |
| Sicherheitshinweise (S) | 26-36/37/39-16 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
Triisobutylazaphosphatrane is reported to be used as a catalyst for the preparation of biaryl and alkenylarenes via Stille cross-coupling reaction. It also acts a catalyst for the synthesis of α-aryl-substituted nitriles.