3-(Trifluoromethyl)phenyl acetate

Base Information

• Chemical Name: 3-(Trifluoromethyl)phenyl acetate
• CAS No.: 78950-34-2
• Molecular Formula: C9H7 F3 O2
• Molecular Weight: 204.149
• Hs Code.: 2915390090
• DSSTox Substance ID: DTXSID80380812
• Nikkaji Number: J270.056E
• Wikidata: Q82171284
• Mol file: 78950-34-2.mol

Synonyms:3-(Trifluoromethyl)phenyl acetate;78950-34-2;[3-(trifluoromethyl)phenyl] Acetate;C9H7F3O2;3-(TRIFLUOROMETHYL)PHENYLACETATE;SCHEMBL869141;DTXSID80380812;CBAIJJMMUDSHOD-UHFFFAOYSA-N;MFCD01861206;1-(Trifluoromethyl)-3-acetoxybenzene;AKOS015837980;FT-0676380;InChI=1/C9H7F3O2/c1-6(13)14-8-4-2-3-7(5-8)9(10,11)12/h2-5H,1H

Chemical Property of 3-(Trifluoromethyl)phenyl acetate

Chemical Property:

• Vapor Pressure: 0.222mmHg at 25°C
• Refractive Index: 1.443
• Boiling Point: 207.7°C at 760 mmHg
• Flash Point: 69.2°C
• PSA: 26.30000
• Density: 1.271g/cm³
• LogP: 2.63070
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 204.03981395
• Heavy Atom Count: 14
• Complexity: 213

Purity/Quality:

98%min ^*data from raw suppliers

3-(Trifluoromethyl)phenyl acetate 98% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OC1=CC=CC(=C1)C(F)(F)F

Technology Process of 3-(Trifluoromethyl)phenyl acetate

There total 8 articles about 3-(Trifluoromethyl)phenyl acetate 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: 97.0%

vinyl acetate (108-05-4,9003-20-7) + 3-Trifluoromethylphenol (98-17-9) → 3-(trifluoromethyl)phenyl acetate (78950-34-2)

Guidance literature:

With 1,4-diaza-bicyclo[2.2.2]octane; In neat (no solvent); at 70 - 140 ℃; for 0.183333h; Microwave irradiation;

DOI:10.1039/c5nj01436k

Reference yield:

N-Acetylimidazole (2466-76-4) + 3-Trifluoromethylphenol (98-17-9) → 1H-imidazole (288-32-4) + 3-(trifluoromethyl)phenyl acetate (78950-34-2)

Guidance literature:

In water; at 25 ℃; Equilibrium constant; 15.6; in imidazole buffers (pH 6.8-7.3);

DOI:10.3891/acta.chem.scand.50-1045

Reference yield:

[bis(acetoxy)iodo]benzene (3240-34-4) + α,α,α-trifluorotoluene (98-08-8) → 4-(trifluoromethyl)phenyl acetate (78950-29-5) + 3-(trifluoromethyl)phenyl acetate (78950-34-2)

Guidance literature:

With acridine; palladium diacetate; In acetic anhydride; acetic acid; at 100 ℃; Reagent/catalyst; Concentration; Overall yield = 5 %Chromat.;

DOI:10.1021/ol4024248

upstream raw materials:

N-Acetylimidazole

3-Trifluoromethylphenol

[bis(acetoxy)iodo]benzene

α,α,α-trifluorotoluene

Downstream raw materials:

N-Acetylimidazole

3-Trifluoromethylphenol

Refernces

• 1、 Kumar, Manoj,Bagchi, Sourav,Sharma, Anuj. "The first vinyl acetate mediated organocatalytic transesterification of phenols: A step towards sustainability". supporting information. p. 8329 - 8336. Retrieved 2015/11/10.
• 2、 Emmert, Marion H.,Cook, Amanda K.,Xie, Yushu J.,Sanford, Melanie S.. "Remarkably high reactivity of Pd(OAc)2/pyridine catalysts: Nondirected C-H oxygenation of arenes". supporting information; experimental part. p. 9409 - 9412. Retrieved 2011/11/07.