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249831

Sigma-Aldrich

Methyl trifluoroacetate

99%

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Synonym(s):
Methyl 2,2,2-trifluoroacetate, Methyl perfluoroacetate
Linear Formula:
CF3COOCH3
CAS Number:
431-47-0
Molecular Weight:
128.05
Beilstein:
1756070
EC Number:
207-074-5
MDL number:
MFCD00000417
PubChem Substance ID:
24855016
NACRES:
NA.22

vapor pressure

5.77 psi ( 20 °C)

Quality Level

200

Assay

99%

form

liquid

refractive index

n20/D 1.291 (lit.)

bp

43-43.5 °C (lit.)

density

1.273 g/mL at 25 °C (lit.)

SMILES string

COC(=O)C(F)(F)F

InChI

1S/C3H3F3O2/c1-8-2(7)3(4,5)6/h1H3

InChI key

VMVNZNXAVJHNDJ-UHFFFAOYSA-N

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General description

Methyl trifluoroacetate along with cesium fluoride or cesium chloride and CuI constitutes a valuable trifluoromethylating reagent for substituting aromatic (or heteroaromatic) iodides and bromides. Adsorption of methyl trifluoroacetate on amorphous silica has been investigated. Fragmentation mechanism of generation of metastable ions from methyl trifluoroacetate has been investigated by mass analyzed ion kinetic energy spectra and ab initio molecular orbital calculations.

Application

Methyl trifluoroacetate has been used as reagent for trifluoroacetylation of amines and amino acids.

Pictograms

FlameCorrosion
GHS02,GHS05

Signal Word

Danger

Hazard Statements

H225 - H314

Hazard Classifications

Flam. Liq. 2 - Skin Corr. 1B

Storage Class Code

3 - Flammable liquids

WGK

WGK 1

Flash Point(F)

-4.0 °F - closed cup

Flash Point(C)

-20 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

危险化学品

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Decomposition of metastable methyl trifluoroacetate and ethyl trifluoroacetate upon electron impact.
Sekiguchi O, et al.
International Journal of Mass Spectrometry, 177(1), 23-30 (1998)
Studies of the adsorption of acetaldehyde, methyl acetate, ethyl acetate, and methyl trifluoroacetate on silica.
Natal-Santiago MA, et al.
J. Mol. Catal. A: Chem., 140(2), 199-214 (1999)
Nucleophilic trifluoromethylation of aryl halides with methyl trifluoroacetate.
Langlois BR and Roques N.
Journal of Fluorine Chemistry, 128(10), 1318-1325 (2007)
Diana Bahhir et al.
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