(1,5-사이클로옥타디엔)(피리딘)(트리사이클로헥실포스핀)이리듐(I)헥사플루오로포스페이트
(1,5-Cyclooctadiene)pyridine(tricyclohexylphosphine)iridium hexafluorophosphate
기본 정보
- CAS
64536-78-3- 표준 SMILES
C1=C\CC/C=C\CC/1.C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.F[P-](F)(F)(F)(F)F.[Ir].c1ccncc1- InChIKey
WLRQNTYCIFESRH-KJWGIZLLSA-N- 분자식
- C31H50F6IrNP2-
- 평균 분자량
- 804.9 g/mol
이름 및 식별자
- 우선 이름
- (1,5-Cyclooctadiene)pyridine(tricyclohexylphosphine)iridium hexafluorophosphate
- IUPAC
- (1Z,5Z)-cycloocta-1,5-diene;iridium;pyridine;tricyclohexylphosphane;hexafluorophosphate
- 현지명
- (1,5-사이클로옥타디엔)(피리딘)(트리사이클로헥실포스핀)이리듐(I)헥사플루오로포스페이트
- 영어명
- (1,5-Cyclooctadiene)(pyridine)(tricyclohexylphosphine)iridium(I) hexafluorophosphate
- 분자식
- C31H47F6IrNP2
- 분자량
- 801.88
이름 및 동의어
Crabtree's catalyst64536-78-3Felkin-crabtree catalystCrabtree's catalyst [MI]816RS2NBPNCrabtree's catalyst (hexafluorophosphate)(1,5-Cyclooctadiene)pyridine(tricyclohexylphosphine)iridium hexafluorophosphateDTXSID10370362((1,2,5,6-eta)-1,5-Cyclooctadiene)(pyridine)(tricyclohexylphosphine)iridium(1+) hexafluorophosphate(1-)Iridium(1+), ((1,2,5,6-eta)-1,5-cyclooctadiene)(pyridine)(tricyclohexylphosphine)-, hexafluorophosphate(1-) (1:1)((1,2,5,6-.ETA.)-1,5-CYCLOOCTADIENE)(PYRIDINE)(TRICYCLOHEXYLPHOSPHINE)IRIDIUM(1+) HEXAFLUOROPHOSPHATE(1-)IRIDIUM(1+), ((1,2,5,6-.ETA.)-1,5-CYCLOOCTADIENE)(PYRIDINE)(TRICYCLOHEXYLPHOSPHINE)-, HEXAFLUOROPHOSPHATE(1-) (1:1)
이름 더 보기
(1,5-사이클로옥타디엔)(피리딘)(트리사이클로헥실포스핀)이리듐(I)헥사플루오로포스페이트CRABTREE CATALYST[Ir(cod)(PCy3)(py)]PF6tricyclohexylphosphinecyclooctadienepyridineiridium PF6(TRICYCLOHEXYLPHOSPHINE)(1,5-CYCLOOCTA- DIENE)(PYRIDINE)IRIDIUM(I) PF6(TRICYCLOHEXYLPHOSPHINE)(1,5-CYCLOOCTADIENE)(PYRIDINE)IRIDIUM (I) HEXAFLUOROPHOSPHATECrabtrees catalyst, (1,5-Cyclooctadiene)(pyridine)(tricyclohexylphosphine)-Ir(I) PF6, Iridium(I) hexafluorophosphate (1,5-Cyclooctadiene)-(pyridine)-(tricyclohexylphosphine) complex[Ir(PCy3)(COD)(Py)]+PF6-CRABTREE PRECURSOR COMPLEX
Iridium(1+), [(1,2,5,6-eta)-1,5-cyclooctadiene](pyridine)(tricyclohexylphosphine)-, hexafluorophosphate(1-) (1:1)RefChem:391466DTXCID9013243311,5-CYCLOOCTADIENE(PYRIDINE)(TRICYCLOHEXYLPHOSPHINE)IRIDIUM(I) HEXAFLUOROPHOSPHATE(1,5-cyclooctadiene)(pyridine)(tricyclohexylphosphine)iridium(i) hexafluorophosphate(1Z,5Z)-cycloocta-1,5-diene;iridium;pyridine;tricyclohexylphosphane;hexafluorophosphateMFCD00075097(1,5-Cyclooctadiene)(pyridine)(tricyclohexylphosphine)-iridium(I) hexafluorophosphate
데이터베이스 식별자
- CAS
64536-78-3- PubChem CID
- 5702647
- DTXSID
DTXSID10370362- UNII
- 816RS2NBPN
- EC Number
- 636-356-4
물성
구조 계산 물성
- 극성 표면적
- 12.9 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 41
- 형식 전하
- -1
- 복잡도
- 368
물리화학적 성질
- 녹는점
- 175 °C · 175 °C (dec.)(lit.)
- 밀도
- 1.67 g/cm3 · 1.67 g/cm3
- 저장 조건
- Inert atmosphere,Room Temperature
- 용해도
- 클로로포름(약간 용해됨)
- 물리적 상태
- 결정성 분말
- 색상
- 오렌지 레드
- 수용성
- 아세톤, 디클로로메탄, 에탄올 및 디에틸 에테르에 약간 용해됩니다. 물에 불용성.
- Merck
- 13 · 13,2594
- InChIKey
- FGUUESBBRSXAAN-UHFFFAOYSA-O
- SMILES
- [P+5]([F-])([F-])([F-])([F-])([F-])[F-].P(C1CCCCC1)(C1CCCCC1)(C1CCCCC1)[Ir+]123(N4=CC=CC=C4)C4CCC1=C2CCC3=4
화학적 성질
orange crystals. Air stable for days, but long term storage under N2 and in the dark recommended.
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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)
Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- tsca
- No
- HS 번호
- 29310099
- risk_code
- 36/37/38
- hazard_code
- Xi,Xn
- safety_code
- 26-36
- F 고인화성물질
- 10-21
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도1,5-Cyclooctadiene(pyridine)(tricyclohexylphosphine)iridium(I) hexafluorophosphate is used as a catalyst for hydrogenation of mono-, di-, tri-, and tetra-substituted substrates and the isomerization and hydroboration of alkenes. It is also used in isotope exchange reactions, especially the direct exchange of a hydrogen atom with its isotopes deuterium and tritium. Carbonyl groups are also known to direct the hydrogenation by the Crabtree catalyst is highly regioselective.
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