CAS 1447963-75-8 (2'-Amino-2-biphenylyl)palladium(1+) methanesulfonate-bis(2-methyl-2-propanyl)(2',4',6'-triisopropyl-2-biphenylyl)phosphine (1:1:1) (HCID 90645613)

기본 정보

CAS: 1447963-75-8
표준 SMILES: CC(C)c1cc(C(C)C)c(-c2ccccc2P(C(C)(C)C)C(C)(C)C)c(C(C)C)c1.CS(=O)(=O)O.Nc1ccccc1-c1[c-]cccc1.[Pd]
InChIKey: KKVLHKIBKWORMK-UHFFFAOYSA-N
분자식: C42H59NO3PPdS-
평균 분자량: 795.4 g/mol

이름 및 식별자

우선 이름: (2'-Amino-2-biphenylyl)palladium(1+) methanesulfonate-bis(2-methyl-2-propanyl)(2',4',6'-triisopropyl-2-biphenylyl)phosphine (1:1:1)
IUPAC: ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;methanesulfonic acid;palladium;2-phenylaniline
영어명: tBuXPhos-Pd-G3
분자식: C42H58NO3PPdS
분자량: 794.38

이름 및 동의어

1447963-75-8(2'-Amino-2-biphenylyl)palladium(1+) methanesulfonate-bis(2-methyl-2-propanyl)(2',4',6'-triisopropyl-2-biphenylyl)phosphine (1:1:1)RefChem:394281811-771-5TBUXPHOS PD G3tBuXPhos-Pd-G3Methanesulfonato(2-di-t-butylphosphino-2',4',6'-tri-i-propyl-1,1'-biphenyl)(2'-amino-1,1'-biphenyl-2-yl)palladium(II)ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;methanesulfonic acid;palladium;2-phenylanilinePalladium, [2'-(amino-kappaN)[1,1'-biphenyl]-2-yl-kappaC][bis(1,1-dimethylethyl)[2',4',6'-tris(1-methylethyl)[1,1'-biphenyl]-2-yl]phosphine](methanesulfonato-kappaO)-SCHEMBL17799359AKOS027250571LS-0033

이름 더 보기

ditert-butyl-[2-(2,4,6-triisopropylphenyl)phenyl]phosphanetBuXPhos Pd G3 97%[(2-Di-tert-butylphosphino-2′,4′,6′-triisopropyl-1,1′-biphenyl)-2-(2′-amino-1,1′-biphenyl)] palladium(II) methanesulfonatetBuXPhos Pd G3 ChemBeadstBuXPhos Palladacycle Gen.3tBuXPhos Pd G3 tBuXPhos Pd G3

물성

구조 계산 물성

극성 표면적: 88.8 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 8
무거운 원자 수: 49
형식 전하: -1
복잡도: 934

물리화학적 성질

녹는점: 130 · 130-140°C
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
물리적 상태: 가루
색상: 노란색
InChIKey: KKVLHKIBKWORMK-UHFFFAOYSA-N
SMILES: P(C1C=CC=CC=1C1C(=CC(C(C)C)=CC=1C(C)C)C(C)C)([Pd+2]1(NC2=CC=CC=C2C2=CC=CC=[C-]12)[O-]S(=O)(=O)C)(C(C)(C)C)C(C)(C)C

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 40% (2 of 5) of reports.

Warning

H302 (40%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, 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 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (40%)

안전 데이터

wgk: 3
HS 번호: 2843909000
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도tBuXPhos Pd G3 may be used to synthesize 4-cyano-7-azaindole from 4-chloro-7-azaindole by cyanation reaction. It may also be used for the α-arylation reaction of acetate esters at room temperature.

일반 설명tBuXPhos Pd G3 is a third generation (G3) Buchwald precatalyst. It is air, moisture and thermally-stable and is highly soluble in a wide range of common organic solvents. It has long life in solutions. tBuXPhos Pd G3 is an excellent reagent for Buchwald-Hartwig cross-coupling reaction. Some of its unique features include lower catalyst loadings, shorter reaction time, efficient formation of the active catalytic species and accurate control of ligand: palladium ratio.