2,8,9-Triisobutyl-2,5,8,9-tetraaza-1-phosphabicyclo(3.3.3)undecane

HCID 4571243CAS 331465-71-5

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Grundinformationen

Standard-SMILES: CC(C)CN1CCN2CCN(CC(C)C)P1N(CC(C)C)CC2
InChIKey: WFHPXSHLCFHEIA-UHFFFAOYSA-N
Summenformel: C18H39N4P
Durchschnittliche Molmasse: 342,5 g/mol
Monoisotopische Masse: 342,29123388

Namen und Bezeichner

Bevorzugter Name: 2,8,9-Triisobutyl-2,5,8,9-tetraaza-1-phosphabicyclo(3.3.3)undecane
IUPAC: 2,8,9-tris(2-methylpropyl)-2,5,8,9-tetraza-1-phosphabicyclo[3.3.3]undecane
Englischer Name: 2,8,9-Tri-i-butyl-2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecane
Summenformel: C18H39N4P
Molmasse: 342.5

Namen und Synonyme

2,8,9-Triisobutyl-2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecaneTriisobutylazaphosphatraneTriisobutylproazaphosphatraneX79X7GNS8K2,8,9-Tris(2-methylpropyl)-2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecaneTriisobutyl-verkade's superbase [MI]DTXSID904043762,8,9-Triisobutyl-2,5,8,9-tetraaza-1-phosphabicyclo(3.3.3)undecane2,8,9-Tris(2-methylpropyl)-2,5,8,9-tetraaza-1-phosphabicyclo(3.3.3)undecane2,5,8,9-Tetraaza-1-phosphabicyclo(3.3.3)undecane, 2,8,9-tris(2-methylpropyl)-4,6,11-Tris(2-methylpropyl)-1,4,6,11-tetraza-5-phosphabicyclo(3.3.3)undecaneRefChem:197476

Weitere Namen anzeigen

2,8,9-TRIISOBUTYL-2,5,8,9-TETRA AZA-1-P&Tri-i-butyl-tetraaza-1-phosphabicyclo-undecane2,8 9-TRI-I-BUTYL-2,5,8 9-TETRAAZA-1-PHOSPHABICYCLO[3.3.3]UNDECANE2,8,9-Triisobutyl-2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecane 97%2,8,9-Triisobutyl-2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecane,97%2,8,9-Tri-i-butyl-2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecane,97%

DTXCID10355230TRIISOBUTYL-VERKADE'S SUPERBASE812-117-1331465-71-5TriisobutylphosphatraneMFCD038403472,8,9-tris(2-methylpropyl)-2,5,8,9-tetraza-1-phosphabicyclo[3.3.3]undecane2,8,9-tri-i-butyl-2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecane

Datenbank-Bezeichner

CAS: 331465-71-5
PubChem CID: 4571243
DTXSID: DTXSID90404376
UNII: X79X7GNS8K
EC Number: 812-117-1
Nikkaji: J1.408.778H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,2
Polarare Oberfläche (TPSA): 13 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 6
Schwere Atome: 23
Formalladung: 0
Komplexität: 296

Experimentelle und physikochemische Eigenschaften

Ionization Efficiency · 6 Einträge

Positive

5.04

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

Physikochemische Eigenschaften

Siedepunkt: 397.4 · 397.4±41.0 °C(Predicted)
Dichte: 0.964 g/mL · 0.964 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.5020(lit.)
Flammpunkt: 155 °F · 155 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 8.9 · 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 und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (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.

Sicherheitsdaten

wgk: 3
ridadr: UN1155 - class 3 - PG 1 - Diethyl ether
hs_code: 29310099
risk_code: 36/37/38-67-66-22-19-11
hazard_code: F,Xn
safety_code: 26-36/37/39-16
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Anwendungen

VerwendenTriisobutylazaphosphatrane 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.