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

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Basic information

CAS: 28075-50-5
Standard SMILES: O=S(=O)(OC1=CCCCC1)C(F)(F)F
InChIKey: WVSCRRLWRRANJY-UHFFFAOYSA-N
Molecular formula: C7H9F3O3S
Average molar mass: 230.21 g/mol
Monoisotopic mass: 230.02244981

Names & identifiers

Preferred name: 1-Cyclohexenyl trifluoromethanesulfonate
IUPAC: cyclohexen-1-yl trifluoromethanesulfonate
English name: 1-Cyclohexen-1-yl trifluoromethane-
Molecular formula: C7H9F3O3S
Molecular weight: 230.2

Names & synonyms

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

Show more names

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

Database identifiers

CAS

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 51.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 323

Physicochemical properties

Boiling point: 84 · 84-87 °C/4 mmHg (lit.)
Density: 1.315 g/mL · 1.315 g/mL at 25 °C (lit.)
Flash point: 160 °F · 160 °F
storage temp.: 2 · 2-8°C
form: Liquid
color: Colorless to yellow
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
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227
Precautionary statements: 210 e-P280a-P370+P378a-P403+P235-P501a · P210e-P280a-P370+P378a-P403+P235-P501a
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
ridadr: NA 1993 / PGIII
hs_code: 2904990090
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 10 - Combustible liquids
Hazard statements: H227
Precautionary statements: P210e-P280a-P370+P378a-P403+P235-P501a

Chemistry & industry

Applications · 2 items

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

General Description1-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.