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Merck
CN

401455

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

97%

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About This Item

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

Key Documents

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Product Name

Ethyl 4,4,4-trifluoro-2-butynoate, 97%

InChI

1S/C6H5F3O2/c1-2-11-5(10)3-4-6(7,8)9/h2H2,1H3

SMILES string

CCOC(=O)C#CC(F)(F)F

InChI key

SFDRHPQGYUYYNX-UHFFFAOYSA-N

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.)

functional group

ester
fluoro

Quality Level

100

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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

General description

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

pictograms

FlameExclamation mark
GHS02,GHS07

signalword

Danger

Hazard Classifications

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

target_organs

Respiratory system

Storage Class

3 - Flammable liquids

wgk

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

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
MKCQ2704
MKBX4307V
MKBP6262V
MKBH2342V
MKBF5432V

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Facile access to stereodefined dienoates and cyclopropylenoates containing a trifluoromethyl group.
Wang P-A, et al.
Journal of Fluorine Chemistry, 124(1), 93-97 (2003)
Anthony Lozama et al.
Journal of natural products, 74(4), 718-726 (2011-02-23)
As part of our continuing efforts toward more fully understanding the structure-activity relationships of the neoclerodane diterpene salvinorin A, we report the synthesis and biological characterization of unique cycloadducts through [4+2] Diels-Alder cycloaddition. Microwave-assisted methods were developed and successfully employed
Reactivity and Regioselectivity of Insertion of Unsaturated Molecules into M- C (M= Ir, Rh) Bonds of Cyclometalated Complexes.
Li L, et al.
Organometallics, 29(20), 4593-4605 (2010)

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