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

HCID 4571243CAS 331465-71-5

기본 정보

표준 SMILES: CC(C)CN1CCN2CCN(CC(C)C)P1N(CC(C)C)CC2
InChIKey: WFHPXSHLCFHEIA-UHFFFAOYSA-N
분자식: C18H39N4P
평균 분자량: 342.5 g/mol
단동위원소 질량: 342.29123388

이름 및 식별자

우선 이름: 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
영어명: 2,8,9-Tri-i-butyl-2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecane
분자식: C18H39N4P
분자량: 342.5

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 4.2
극성 표면적: 13 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 6
무거운 원자 수: 23
형식 전하: 0
복잡도: 296

실험 및 물리화학적 성질

Ionization Efficiency · 6건

Positive

5.04

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

물리화학적 성질

끓는 점: 397.4 · 397.4±41.0 °C(Predicted)
밀도: 0.964 g/mL · 0.964 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.5020(lit.)
인화점: 155 °F · 155 °F
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): 8.9 · 8.90±0.20(Predicted)
물리적 상태: 액체
색상: 무색~황색으로 투명함
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

화학적 성질

Clear colorless to yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

안전 데이터

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

화학 및 산업

응용 분야

용도Triisobutylazaphosphatrane 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.