HRID 1812442촉매로Dataset from `Ultra-high-throughput mapping of the chemical space of asymmetric catalysis enables accelerated reaction discovery`
피롤리딘,2-[비스[3,5-비스(트리플루오로메틸)페닐][(트리메틸실릴)옥시]메틸]-,(2R)-
(R)-alpha,alpha-Bis(3,5-bis(trifluoromethyl)phenyl)-2-pyrrolidinemethanol trimethylsilyl ether
기본 정보
- CAS
908303-26-4- 표준 SMILES
C[Si](C)(C)OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCCN1- InChIKey
MOHRGTBNEJKFMB-LJQANCHMSA-N- 분자식
- C24H23F12NOSi
- 평균 분자량
- 597.5 g/mol
- 단동위원소 질량
- 597.1357288
이름 및 식별자
- 우선 이름
- (R)-alpha,alpha-Bis(3,5-bis(trifluoromethyl)phenyl)-2-pyrrolidinemethanol trimethylsilyl ether
- IUPAC
- [bis[3,5-bis(trifluoromethyl)phenyl]-[(2R)-pyrrolidin-2-yl]methoxy]-trimethylsilane
- 현지명
- 피롤리딘,2-[비스[3,5-비스(트리플루오로메틸)페닐][(트리메틸실릴)옥시]메틸]-,(2R)-
- 영어명
- Pyrrolidine, 2-[bis[3,5-bis(trifluoromethyl)phenyl][(trimethylsilyl)oxy]methyl]-, (2R)-
- 분자식
- C24H23F12NOSi
- 분자량
- 597.51
이름 및 동의어
(R)-alpha,alpha-Bis[3,5-bis(trifluoromethyl)phenyl]-2-pyrrolidinemethanol trimethylsilyl ether(R)-alpha,alpha-Bis(3,5-bis(trifluoromethyl)phenyl)-2-pyrrolidinemethanol trimethylsilyl etherRefChem:407369625-410-2908303-26-4(R)-2-(Bis(3,5-bis(trifluoromethyl)phenyl)((trimethylsilyl)oxy)methyl)pyrrolidineMFCD09750448C24H23F12NOSi[bis[3,5-bis(trifluoromethyl)phenyl]-[(2R)-pyrrolidin-2-yl]methoxy]-trimethylsilane(R)-A,a-bis[3,5-bis(trifluoromethyl)phenyl]-2-pyrrolidinemethanol trimethylsilyl ether(2R)-2-[Bis[3,5-bis(trifluoromethyl)phenyl][(trimethylsilyl)oxy]methyl]-pyrrolidine(2R)-2-{Bis[3,5-bis(trifluoromethyl)phenyl][(trimethylsilyl)oxy]methyl}pyrrolidine
이름 더 보기
피롤리딘,2-[비스[3,5-비스(트리플루오로메틸)페닐][(트리메틸실릴)옥시]메틸]-,(2R)-(2R)-2-{bis[3,5-bis(trifluoromethyl)phenyl][(trimethylsilyl)...(R)-α,α-Bis[3,5-bis(trifluoromethyl)phenyl]prolinol trimethylsilyl etherR-2-[bis[3,5-bis(trifluoroMethyl)phenyl][(triMethyl silyl)oxy]Methyl]-Pyrrolidine
물성
구조 계산 물성
- 극성 표면적
- 21.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 14
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 39
- 형식 전하
- 0
- 복잡도
- 737
물리화학적 성질
- 녹는점
- 46 · 46-55°C
- 끓는 점
- 382.4 · 382.4±37.0 °C(Predicted)
- 밀도
- 1.319 · 1.319±0.06 g/cm3(Predicted)
- 인화점
- 110 ℃ · >110℃
- 저장 조건
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- 용해도
- 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 9.34 · 9.34±0.10(Predicted)
- 색상
- 흰색에서 황백색까지
- InChIKey
- MOHRGTBNEJKFMB-LJQANCHMSA-N
- SMILES
- C[Si](C)(C)OC([C@H]1CCCN1)(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3cc(cc(c3)C(F)(F)F)C(F)(F)F
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 39 reports by companies from 2 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
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도Catalyst involved in:Cyclocondensation of enals with methylenepyrrolidinesOrganocatalytic additions of β-ketosulfoxides to conjugated aldehydesOrganocatalytic aza-Michael reactionsStereoselective propargylic alkylation of propargylic esters with aldehydesEpoxidation or aziridination of α,β-unsaturated aldehydes and Feist-Benary reactions of 1,3-dicarbonyls
상·하류 제품 정보
상류 원료
관련 반응
130건
HRID 1812453촉매로Dataset from `Ultra-high-throughput mapping of the chemical space of asymmetric catalysis enables accelerated reaction discovery`
HRID 1812464촉매로Dataset from `Ultra-high-throughput mapping of the chemical space of asymmetric catalysis enables accelerated reaction discovery`
HRID 1812475촉매로Dataset from `Ultra-high-throughput mapping of the chemical space of asymmetric catalysis enables accelerated reaction discovery`
HRID 1812486촉매로Dataset from `Ultra-high-throughput mapping of the chemical space of asymmetric catalysis enables accelerated reaction discovery`
HRID 1812497촉매로Dataset from `Ultra-high-throughput mapping of the chemical space of asymmetric catalysis enables accelerated reaction discovery`
HRID 1812508촉매로Dataset from `Ultra-high-throughput mapping of the chemical space of asymmetric catalysis enables accelerated reaction discovery`
HRID 1812519촉매로Dataset from `Ultra-high-throughput mapping of the chemical space of asymmetric catalysis enables accelerated reaction discovery`
화합물 노트
불러오는 중…