Trifluoroperacetic acid

Base Information

• Chemical Name: Trifluoroperacetic acid
• CAS No.: 359-48-8
• Molecular Formula: C₂HF₃O₃
• Molecular Weight: 130.023
• Hs Code.: 2918300090
• UNII: PU9V6QCS3Q
• DSSTox Substance ID: DTXSID601337101
• Nikkaji Number: J626.856K
• Wikipedia: Trifluoroperacetic_acid
• Wikidata: Q10866255
• Mol file: 359-48-8.mol

Synonyms:trifluoroperacetic acid;pertrifluoroacetic acid;peroxytrifluoroacetic acid;trifluoroperoxyacetic acid;PU9V6QCS3Q;2,2,2-trifluoroethaneperoxoic Acid;Peroxyacetic acid, trifluoro-;Ethaneperoxoic acid, trifluoro-;359-48-8;UNII-PU9V6QCS3Q;Ethaneperoxoic acid, 2,2,2-trifluoro-;trifluoro-peracetic acid;trifluoroethaneperoxoic acid;Trifluoro-ethaneperoxoic acid;SCHEMBL44660;DTXSID601337101;2,2,2-trifluoro-ethaneperoxoic acid;Q10866255

Chemical Property of Trifluoroperacetic acid

Chemical Property:

• Boiling Point: 61-62 °C(Press: 1 Torr)
• PSA: 46.53000
• Density: 1.5814 (estimate)
• LogP: 0.56490
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 129.98777838
• Heavy Atom Count: 8
• Complexity: 95.2

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s): 3
• Hazard Codes: 3

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(=O)(C(F)(F)F)OO

Technology Process of Trifluoroperacetic acid

There total 3 articles about Trifluoroperacetic acid 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:

perfluorooct-1-ene (559-14-8) + trifluoroacetic acid (76-05-1) → trifluoroacetyl peroxide (359-48-8) + 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl fluoride (375-84-8)

Guidance literature:

With oxygen; ozone; at 0 ℃; for 0.5h; Rate constant; Product distribution; other perfluoroalkenes; var. reaction conditions;

Reference yield:

(2,2,2-trifluoroacetyl)oxy 2,2,2-trifluoroethaneperoxoate (684-80-0) → trifluoroacetyl peroxide (359-48-8) + trifluoroacetic acid (76-05-1)

Guidance literature:

With dihydrogen peroxide; In dichloromethane; Title compound not separated from byproducts; 1.) 0 deg C, 10 min, 2.) RT, 30 min;

DOI:10.1021/ja00162a022

Reference yield:

(E)-perfluorooct-2-ene (31143-13-2) + trifluoroacetic acid (76-05-1) → perfluorohexanoyl fluoride (355-38-4) + trifluoroacetyl peroxide (359-48-8)

Guidance literature:

With oxygen; ozone; at 0 ℃; Rate constant; var. reaction conditions; also in the presence of SbF₅ and HClO₄;

upstream raw materials:

(2,2,2-trifluoroacetyl)oxy 2,2,2-trifluoroethaneperoxoate

perfluorooct-1-ene

trifluoroacetic acid

(E)-perfluorooct-2-ene

Downstream raw materials:

3-ethoxy-1,2-propanediol

1,2-octandiol

1,2-Epoxyoctane

ethyl-methyl-nitro-amine

Refernces

• 1、 Moiseeva, N. I.,Gekhman, A. E.,Rumyantsev, E. S.,Klimanov, V. I.,Sakharov, S. G.,Moiseev, I. I.. "OZONATION OF PERFLUORO UNSATURATED COMPOUNDS IN TRIFLUOROACETIC ACID". . p. 360 - 364. Retrieved 2007/10/02.