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

基本情報

CAS: 28075-50-5
標準SMILES: O=S(=O)(OC1=CCCCC1)C(F)(F)F
InChIKey: WVSCRRLWRRANJY-UHFFFAOYSA-N
分子式: C7H9F3O3S
平均分子量: 230.21 g/mol
単同位体質量: 230.02244981

名称と識別子

優先名称: 1-Cyclohexenyl trifluoromethanesulfonate
IUPAC: cyclohexen-1-yl trifluoromethanesulfonate
現地名: 1-シクロヘキセニルトリフルオロメタンスルホナート
英語名: 1-Cyclohexen-1-yl trifluoromethane-
分子式: C7H9F3O3S
分子量: 230.2

名称と別名

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

名称をさらに表示

1-シクロヘキセニルトリフルオロメタンスルホナート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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.7
極性表面積: 51.8 Å²
水素結合供与体数: 0
水素結合受容体数: 6
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 323

物理化学的性質

沸点: 84 · 84-87 °C/4 mmHg (lit.)
比重(密度): 1.315 g/mL · 1.315 g/mL at 25 °C (lit.)
闪点: 160 °F · 160 °F
貯蔵温度: 2 · 2-8°C
外見: 液体
色: 無色～黄色
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

安全と法規制

安全データ

wgk: 3
ridadr: NA 1993 / PGIII
hs_code: 2904990090
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 2 件

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

一般的な説明1-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.