CAS 28075-50-5 1-Cyclohexenyl trifluoromethanesulfonate (HCID 319440)

기본 정보

CAS: 28075-50-5
표준 SMILES: O=S(=O)(OC1=CCCCC1)C(F)(F)F
InChIKey: WVSCRRLWRRANJY-UHFFFAOYSA-N
분자식: C7H9F3O3S
평균 분자량: 230.21 g/mol
단동위원소 질량: 230.02244981

이름 및 식별자

우선 이름: 1-Cyclohexenyl trifluoromethanesulfonate
IUPAC: cyclohexen-1-yl trifluoromethanesulfonate
현지명: 1-CYCLOHEXEN-1-YL트리플루오로메탄-
영어명: 1-Cyclohexen-1-yl trifluoromethane-
분자식: C7H9F3O3S
분자량: 230.2

이름 및 동의어

28075-50-51-Cyclohexenyl trifluoromethanesulfonateDTXSID80312855RefChem:1055291DTXCID80263979cyclohex-1-en-1-yl trifluoromethanesulfonatecyclohexen-1-yl trifluoromethanesulfonatecyclohexenyl triflateMFCD06411281Cyclohex-1-enyl trifluoromethanesulfonateAKOS015916119(cyclohexen-1-yl)trifluoromethyl sulfonate

이름 더 보기

1-CYCLOHEXEN-1-YL트리플루오로메탄-1-Cyclohexen-1-yl trifluoromethane-1-Cyclohexenyl trifluoroMethanesulfonate 97%CYCLOHEX-1-EN-1-YL TRIFLUOROMETHANESULPHONATE - NEW PRODUCTMethanesulfonic acid, 1,1,1-trifluoro-, 1-cyclohexen-1-yl esterCyclohex-1-en-1-yl triflate, 1-{[(Trifluoromethyl)sulphonyl]oxy}cyclohex-1-ene

cyclohex-1-en-1-yltrifluoromethanesulfonateCyclohex-1-en-1-yl trifluoromethanesulphonatetrifluoro-methanesulfonic acid 1-cyclohexenyl esterCyclohex-1-en-1-yl triflatecyclohexenol triflateNSC2636941-{[(Trifluoromethyl)sulphonyl]oxy}cyclohex-1-eneSCHEMBL201444

데이터베이스 식별자

CAS: 28075-50-5
PubChem CID: 319440
DTXSID: DTXSID80312855
ChEMBL: CHEMBL342743
Nikkaji: J322.739A

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 51.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 6
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 323

물리화학적 성질

끓는 점: 84 · 84-87 °C/4 mmHg (lit.)
밀도: 1.315 g/mL · 1.315 g/mL at 25 °C (lit.)
인화점: 160 °F · 160 °F
저장 조건: 2 · 2-8°C
물리적 상태: 액체
색상: 무색~황색
InChI: 1S/C7H9F3O3S/c8-7(9,10)14(11,12)13-6-4-2-1-3-5-6/h4H,1-3,5H2
InChIKey: WVSCRRLWRRANJY-UHFFFAOYSA-N
SMILES: FC(F)(F)S(=O)(=O)OC1=CCCCC1

안전 및 규제

안전 데이터

wgk: 3
ridadr: NA 1993 / PGIII
HS 번호: 2904990090
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 2건

용도Cyclohex-1-en-1-yl Trifluoromethanesulfonate is used a reactant in the regioselective preparation of phenylpyrrolidines via C-H functionalization of amines with aryl halides.

일반 설명1-Cyclohexenyl trifluoromethanesulfonate, also known as 1-cyclohexenyl triflate, is a cyclohexenyl sulfonate. Its trifluoromethylation reaction in the presence of different monodentate biaryl phosphine ligands has been investigated. The asymmetric Heck reaction of 1-cyclohexenyl trifluoromethanesulfonate using palladium complexes of phosphine oxazoline ligand has been studied.