methyl 2,2,2-trifluoroacetate

• ChemBase ID: 97792
• Molecular Formular: C3H3F3O2
• Molecular Mass: 128.0499296
• Monoisotopic Mass: 128.008514
• SMILES: O=C(C(F)(F)F)OC
• Canonical SMILES: COC(=O)C(F)(F)F
• InChI: InChI=1S/C3H3F3O2/c1-8-2(7)3(4,5)6/h1H3
• InChIKey: VMVNZNXAVJHNDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2,2-trifluoroacetate
• IUPAC Traditional name: methyltrifluoroacetate
• Synonyms: Trifluoroacetic acid methyl ester; Methyl trifluoroacetate; Methyl trifluoroacetate 98%; Methyl trifluoroacetate 99%; METHYL TRIFLUOROACETATE; 三氟乙酸甲酯

Database IDs

• CAS Number: 431-47-0
• EC Number: 207-074-5
• MDL Number: MFCD00000417
• Beilstein Number: 1756070
• PubChem SID: 24855016; 162084341
• PubChem CID: 9893

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0548769
• LogD (pH = 7.4): 1.0548769
• Log P: 1.0548769
• Molar Refractivity: 18.423 cm^3
• Polarizability: 7.0445404 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -78°C; -78°C
• Boiling Point: 43-43.5 °C(lit.); 43-44°C; 43-44°C
• Flash Point: -18°C; -18°C(-0.4°F); -20 °C; -4 °F; -7°C
• Density: 1.273; 1.273 g/mL at 25 °C(lit.); 1.283
• Refractive Index: 1.29; 1.2900; n20/D 1.291(lit.)
• Vapor Pressure: 5.77 psi ( 20 °C)

Safety Information

• Storage Warning: Highly Flammable/Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2924; UN2924
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-34
• Safety Statements: 16-26-29-36/37/39-45; 16-26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H314; H225-H314-H318
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 2924 3/PG 2

Product Information

• Purity: 98+%; 99%
• Linear Formula: CF3COOCH3

DETAILS

MP Biomedicals - 05216079

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC5160

Useful intermediate for trifluoroacetylation of amines. Can also be used for the N-acylation of amino acids (with1,1,3,3-tetramethylguanidine): Synthesis, 399 (1976)

Sigma Aldrich - 249831

Application
Reagent for trifluoroacetylation of amines and amino acids.
Packaging
25, 100 g in glass bottle

REFERENCES

• Useful reagent for trifluoroacetylation of amines under mild conditions. In the presence of 1,1,3,3-Tetramethylguanidine, A12314, has also been used for the N-acylation of amino acids: Synthesis, 399 (1976).