ISOPROPYL TRIFLUOROACETATE

Base Information

• Chemical Name: ISOPROPYL TRIFLUOROACETATE
• CAS No.: 400-38-4
• Molecular Formula: C5H7F3O2
• Molecular Weight: 156.105
• Hs Code.: 29159000
• European Community (EC) Number: 206-922-1
• DSSTox Substance ID: DTXSID80193060
• Nikkaji Number: J213.644I
• Wikidata: Q83065777
• Mol file: 400-38-4.mol

Synonyms:Aceticacid, trifluoro-, 1-methylethyl ester (9CI);Acetic acid, trifluoro-, isopropylester (6CI,7CI,8CI);

Chemical Property of ISOPROPYL TRIFLUOROACETATE

Chemical Property:

• Appearance/Colour: clear colorless liquid
• Vapor Pressure: 12.192-15.654kPa at 20-25℃
• Melting Point: <-78oC
• Refractive Index: n20/D 1.319(lit.)
• Boiling Point: 74.46 °C at 760 mmHg
• Flash Point: -8.889 °C
• PSA: 26.30000
• Density: 1.189 g/cm³
• LogP: 1.50030
• Storage Temp.: Flammables area
• Sensitive.: Moisture Sensitive
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 156.03981395
• Heavy Atom Count: 10
• Complexity: 127

Purity/Quality:

99% ^*data from raw suppliers

Isopropyl Trifluoroacetate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,C
• Hazard Codes: F,C
• Statements: 11-34-36/37
• Safety Statements: 16-26-27-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of ISOPROPYL TRIFLUOROACETATE

There total 50 articles about ISOPROPYL TRIFLUOROACETATE 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: 92.9%

trifluoroacetyl fluoride (354-34-7) + isopropyl alcohol (67-63-0,8013-70-5) → isopropyl Trifluoroacetate (400-38-4)

Guidance literature:

With potassium fluoride; at 45 ℃; for 3.5h; Large scale;

Reference yield: 14.0%

propane (74-98-6) + trimethylamine-N-oxide (1184-78-7) + trifluoroacetic acid (76-05-1) → N,N-dimethylisobutylamine (7239-24-9) + isopropyl Trifluoroacetate (400-38-4)

Guidance literature:

With dipotassium peroxodisulfate; cobalt(II) acetate; at 150 ℃; for 20h; under 7600 Torr; Product distribution; other gaseous alkanes and tertiary methylamine N-oxides, other Cu and Pd-based catalyst system, solvent effect;

DOI:10.1016/0022-328X(95)05605-O

Reference yield:

propane (74-98-6) + trifluoroacetic acid (76-05-1) → 1-Chloropropane (540-54-5) + isopropyl Trifluoroacetate (400-38-4) + 1-(trifluoroacetoxy)propane (383-66-4) + 1,2-propyleneglycol bis(trifluoroacetate) (7556-83-4)

Guidance literature:

With potassium metaperiodate; potassium chloride; at 200 ℃; for 0.5h; under 4950.5 Torr; Reagent/catalyst; High pressure;

DOI:10.1039/c5dt00558b

upstream raw materials:

2,4,6-tris(trifluoromethyl)-1,3,5-triazine

isopropyl alcohol

trifluoroacetic acid

trifluoroacetic anhydride

Downstream raw materials:

propene

trifluoroacetic acid

4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione

[di(1-methylethoxy)methyl]benzene

Refernces

• 1、 Lee,Chwang. "". . p. 1025. Retrieved 1970.
• 2、 Munz, Dominik,Strassner, Thomas. "On the mechanism of the palladium bis(NHC) complex catalyzed CH functionalization of propane: Experiment and DFT calculations". . p. 14872 - 14879. Retrieved 2014.
• 3、 Haviv, Eynat,Herman, Adi,Khenkin, Alexander M.,Neumann, Ronny. "Electrocatalytic Oxyesterification of Hydrocarbons by Tetravalent Lead". . p. 10494 - 10501. Retrieved 2021/08/31.
• 4、 Liebov, Nichole S.,Goldberg, Jonathan M.,Boaz, Nicholas C.,Coutard, Nathan,Kalman, Steven E.,Zhuang, Thompson,Groves, John T.,Gunnoe, T. Brent. "Selective Photo-Oxygenation of Light Alkanes Using Iodine Oxides and Chloride". . p. 5045 - 5054. Retrieved 2019/10/28.