401455

Ethyl 4,4,4-trifluoro-2-butynoate

97%

• Linear Formula: CF₃C≡CCO₂C₂H₅
• CAS Number: 79424-03-6
• Molecular Weight: 166.10
• Beilstein/REAXYS Number: 3539414
• MDL number: MFCD00192167
• UNSPSC Code: 12352100
• PubChem Substance ID: 24865017
• NACRES: NA.22

Properties

• assay: 97%
• form: liquid
• refractive index: n20/D 1.350 (lit.)
• bp: 96-98 °C (lit.)
• density: 1.162 g/mL at 25 °C (lit.)
• SMILES string: CCOC(=O)C#CC(F)(F)F
• InChI: 1S/C6H5F3O2/c1-2-11-5(10)3-4-6(7,8)9/h2H2,1H3
• InChI key: SFDRHPQGYUYYNX-UHFFFAOYSA-N

Description

General description

Ethyl 4,4,4-trifluoro-2-butynoate is an unsymmetrical internal alkyne.

Application

Ethyl 4,4,4-trifluoro-2-butynoate has been used to investigate the regioselectivity of the insertion reaction with cyclometalated iridium and rhodium complexes.

It may be used in the synthesis of the following compounds :

• (2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-acetoxy-2-(5-(ethoxycarbonyl)-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl)-6a,10b-dimethyl-4,10-dioxododecahydro-1H-benzo[f]isochromene-7-carboxylate
• (2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-acetoxy-2-(6-(ethoxycarbonyl)-5-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl)-6a,10b-dimethyl-4,10-dioxododecahydro-1Hbenzo[f]isochromene-7-carboxylate

Safety Information

• pictograms: GHS02,GHS07
• signalword: Danger
• hcodes: H225,H315,H319,H335
• pcodes: P210 - P233 - P240 - P241 - P303 + P361 + P353 - P305 + P351 + P338
• Hazard Classifications: Eye Irrit. 2 - Flam. Liq. 2 - Skin Irrit. 2 - STOT SE 3
• target_organs: Respiratory system
• Storage Class: 3 - Flammable liquids
• wgk_germany: WGK 3
• flash_point_f: 42.8 °F - closed cup
• flash_point_c: 6 °C - closed cup
• ppe: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter