기본 정보
- CAS
872143-57-2- 표준 SMILES
F[B-](F)(F)F.Fc1c(F)c(F)c(-n2c[n+]3c(n2)CO[C@@H]2Cc4ccccc4[C@@H]23)c(F)c1F- InChIKey
CPCMDOOTVHDRTM-CVJFODCESA-N- 분자식
- C18H11BF9N3O
- 평균 분자량
- 467.1 g/mol
- 단동위원소 질량
- 467.0851456
이름 및 식별자
- 우선 이름
- 5a(R),10b(S)-5a,10b-Dihydro-2-(pentafluorophenyl)-4H,6H-indeno(2,1-b)(1,2,4)triazolo(4,3-d)(1,4)oxazinium tetrafluoroborate
- IUPAC
- (1S,9R)-4-(2,3,4,5,6-pentafluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate
- 영어명
- (5aR,10bS)-(+)-5a,10b-Dihydro-2-(pentafluorophenyl)-4H,6H-indeno[2,1-b][1,2,4]trizolo[4,3-d][1,4]oxazinium tetrafluoroborate
- 분자식
- C18H11BF9N3O
- 분자량
- 467.1
이름 및 동의어
872143-57-25a(R),10b(S)-5a,10b-Dihydro-2-(pentafluorophenyl)-4H,6H-indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazinium tetrafluoroborateDTXSID004683635a(R),10b(S)-5a,10b-Dihydro-2-(pentafluorophenyl)-4H,6H-indeno(2,1-b)(1,2,4)triazolo(4,3-d)(1,4)oxazinium tetrafluoroborateRefChem:305076DTXCID90419182635-847-0(5aR,10bS)-2-(Perfluorophenyl)-4,5a,6,10b-tetrahydro-2H-indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazin-11-ium tetrafluoroborate(5aR,10bS)-(+)-5a,10b-Dihydro-2-(pentafluorophenyl)-4H,6H-indeno[2,1-b][1,2,4]trizolo[4,3-d][1,4]oxazinium tetrafluoroborateMFCD08457666(1S,9R)-4-(2,3,4,5,6-Pentafluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene;tetrafluoroborateC18H11BF9N3O
이름 더 보기
5A(R),10B(S)-5A,10B-DIHYDRO-2-(PENTAFLU&5A(R),10B(S)-5A,10B-DIHYDRO-2-(PENTAFLUOROPHENYL)-4H,6H-INDENO(2,1-B)(1,2,4)TRIA(5aR,10bS)-(+)-5a,10b-Dihydro-2-(pentafluorophenyl)-4H,6H-indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]ox
물성
구조 계산 물성
- 극성 표면적
- 30.9 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 32
- 형식 전하
- 0
- 복잡도
- 576
물리화학적 성질
- 녹는점
- 233 · 233-237 °C
- 저장 조건
- 2 · 2-8°C
- 물리적 상태
- 가루
- 색상
- 연한 갈색
- InChI
- 1S/C18H11F5N3O.BF4/c19-12-13(20)15(22)18(16(23)14(12)21)26-7-25-11(24-26)6-27-10-5-8-3-1-2-4-9(8)17(10)25;2-1(3,4)5/h1-4,7,10,17H,5-6H2;/q+1;-1/t10-,17+;/m1./s1
- InChIKey
- CPCMDOOTVHDRTM-CVJFODCESA-N
- SMILES
- F[B-](F)(F)F.Fc1c(F)c(F)c(c(F)c1F)-[n+]2c[n@@H]3[C@@H]4[C@@H](Cc5ccccc45)OCc3n2
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, 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.
유해성 정보
Hazard Classes and CategoriesSkin Corr. 1B (100%)
안전 데이터
- wgk
- 3
- ridadr
- UN 1759 8/PG 2
- risk_code
- 34
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1B
- 스토리지 클래스
- 8A - Combustible corrosive hazardous materials
화학 및 산업
응용 분야
용도5a(R),10b(S)-5a,10b-Dihydro-2-(pentafluorophenyl)-4H,6H-indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazinium tetrafluoroborate can be used as an N-heterocyclic carbene (NHC) organocatalyst in:Benzoin reactions of aldehydes and total synthesis of a natural product named isodarparvinol B.Synthesis of spirocyclic oxindole-dihydropyranones by reacting α-bromo-α,β-unsaturated aldehydes with isatin derivatives.Synthesis of 1,4-dicarbonyl compounds through intramolecular Stetter reaction.
공급사38 곳
陕西科贝莱药物研发有限公司13119135307 13119135307 · [email protected]
上海铂之泉科技有限公司13681726990 13681726990 · [email protected]
合肥瑞洛新材料科技有限公司19567218739 · [email protected]
天津瑞德法莫科技有限公司13821803402 · [email protected]
Shaanxi Cuikang Pharmaceutical Technology Co., Ltd+86-13119157289 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京绿百草科技发展有限公司010-61136123 · [email protected]
大赛璐药物手性技术（上海）有限公司021-50460086-9 15921403865 · [email protected]
台州南峰药物研究所[email protected] 13127117265 · [email protected]
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