tert-Butyl 2-(trifluoromethyl)acrylate

Base Information

• Chemical Name: tert-Butyl 2-(trifluoromethyl)acrylate
• CAS No.: 105935-24-8
• Molecular Formula: C8H11F3O2
• Molecular Weight: 196.169
• Hs Code.: 2916190090
• European Community (EC) Number: 696-305-7
• DSSTox Substance ID: DTXSID20382017
• Nikkaji Number: J1.607.849B
• Wikidata: Q72504371
• Mol file: 105935-24-8.mol

Synonyms:tert-Butyl 2-(trifluoromethyl)acrylate;105935-24-8;tert-butyl 2-(trifluoromethyl)prop-2-enoate;t-Butyl 2-(trifluoromethyl)acrylate;T-BUTYL2-(TRIFLUOROMETHYL)ACRYLATE;MFCD04038275;tert-Butyl2-(trifluoromethyl)acrylate;SCHEMBL196496;AMY6853;DTXSID20382017;2-Propenoic acid, 2-(trifluoromethyl)-, 1,1-dimethylethyl ester;AKOS005063522;2-Trifluoromethylacrylic acid=tert-butyl;BS-25736;CS-0206152;FT-0676795;N12148;J-524830;2-Propenoic acid,2-(trifluoromethyl)-,1,1-dimethylethyl ester

Chemical Property of tert-Butyl 2-(trifluoromethyl)acrylate

Chemical Property:

• Vapor Pressure: 1.22mmHg at 25°C
• Refractive Index: 1.382
• Boiling Point: 174.2 °C at 760 mmHg
• Flash Point: 37.2 °C
• PSA: 26.30000
• Density: 1.118 g/cm³
• LogP: 2.44660
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 196.07111408
• Heavy Atom Count: 13
• Complexity: 223

Purity/Quality:

99%, ^*data from raw suppliers

tert-Butyl2-(Trifluoromethyl)acrylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)C(=C)C(F)(F)F

Technology Process of tert-Butyl 2-(trifluoromethyl)acrylate

There total 2 articles about tert-Butyl 2-(trifluoromethyl)acrylate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 82.2%

1,2-Dibromo-3,3,3-trifluoropropane (431-21-0) + carbon monoxide (201230-82-2) + tert-butyl alcohol (75-65-0) → 3-(t-butyloxy)-2-(trifluoromethyl)propionic acid t-butyl ester (775320-72-4) + α-trifluoromethylacrylic acid t-butyl ester (105935-24-8)

Guidance literature:

With lithium carbonate; triethylamine; bis-triphenylphosphine-palladium(II) chloride; In tetrahydrofuran; at 100 ℃; for 5h; under 7500.75 Torr; Product distribution / selectivity;

Reference yield: 75.7%

2-bromo-3,3,3-trifluoropropene (1514-82-5) + carbon monoxide (201230-82-2) + tert-butyl alcohol (75-65-0) → 3-(t-butyloxy)-2-(trifluoromethyl)propionic acid t-butyl ester (775320-72-4) + α-trifluoromethylacrylic acid t-butyl ester (105935-24-8)

Guidance literature:

With lithium carbonate; triethylamine; bis-triphenylphosphine-palladium(II) chloride; In tetrahydrofuran; at 100 ℃; for 5h; under 7500.75 Torr; Product distribution / selectivity;

Reference yield: 97.0%

2-(4-methoxybenzylidene)-5-oxopyrazolidin-2-ium-1-ide (17900-66-2,59583-56-1,1321111-57-2) + α-trifluoromethylacrylic acid t-butyl ester (105935-24-8) → tert-butyl 1-(4-methoxyphenyl)-5-oxo-2-(trifluoromethyl)tetrahydro-1H,5H-pyrazolo[1,2-a]pyrazole-2-carboxylate (1258237-35-2)

Guidance literature:

In dichloromethane; at 20 ℃; Inert atmosphere;

DOI:10.1055/s-0030-1258189

upstream raw materials:

1,2-Dibromo-3,3,3-trifluoropropane

carbon monoxide

tert-butyl alcohol

2-bromo-3,3,3-trifluoropropene

Downstream raw materials:

tert-butyl 1-(4-bromophenyl)-5-oxo-2-(trifluoromethyl)tetrahydro-1H,5H-pyrazolo[1,2-a]pyrazole-2-carboxylate

tert-butyl 1-(3,5-dibromophenyl)-5-oxo-2-(trifluoromethyl)tetrahydro-1H,5H-pyrazolo[1,2-a]pyrazole-2-carboxylate

tert-butyl 1-(3,4-dimethylphenyl)-5-oxo-2-(trifluoromethyl)tetrahydro-1H,5H-pyrazolo[1,2-a]pyrazole-2-carboxylate

tert-butyl 1-(2-methoxyphenyl)-5-oxo-2-(trifluoromethyl)tetrahydro-1H,5H-pyrazolo[1,2-a]pyrazole-2-carboxylate

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