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401455

Sigma-Aldrich

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

97%

Linear Formula:
CF3C≡CCO2C2H5
CAS Number:
Molecular Weight:
166.10
Beilstein:
3539414
MDL number:
PubChem Substance ID:
NACRES:
NA.22

Quality Level

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

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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

Packaging

500 mg in amber glass bottle

Pictograms

FlameExclamation mark

Signal Word

Danger

Hazard Statements

Hazard Classifications

Eye Irrit. 2 - Flam. Liq. 2 - Skin Irrit. 2 - STOT SE 3

Target Organs

Respiratory system

Storage Class Code

3 - Flammable liquids

WGK

WGK 3

Flash Point(F)

42.8 °F - closed cup

Flash Point(C)

6 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificate of Analysis

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Certificate of Origin

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