249831

Methyl trifluoroacetate

99%

• 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
• UNSPSC Code: 12352100
• PubChem Substance ID: 24855016
• NACRES: NA.22

Properties

• 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.)
• functional group: ester; fluoro
• 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

Description

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.

Safety Information

• Pictograms: GHS02,GHS05
• Signal Word: Danger
• Hazard Statements: H225,H314
• Precautionary Statements: P210 - P233 - P240 - P280 - P303 + P361 + P353 - P305 + P351 + P338
• 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