4-(Trifluoromethyl)phenyl acetate

Base Information

• Chemical Name: 4-(Trifluoromethyl)phenyl acetate
• CAS No.: 78950-29-5
• Molecular Formula: C9H7F3O2
• Molecular Weight: 204.149
• Hs Code.: 2915390090
• DSSTox Substance ID: DTXSID70381535
• Nikkaji Number: J270.065D
• Wikidata: Q72512248
• Mol file: 78950-29-5.mol

Synonyms:4-(Trifluoromethyl)phenyl acetate;78950-29-5;[4-(trifluoromethyl)phenyl] acetate;4-(Acetoxy)benzotrifluoride;SCHEMBL839809;4-(Trifluoromethyl)phenylacetate;DTXSID70381535;DPPGVFHHZGVZED-UHFFFAOYSA-N;AMY42399;1-(Trifluoromethyl)-4-acetoxybenzene;AKOS015837852;BS-24378;CS-0207053;FT-0641702;A839537

Chemical Property of 4-(Trifluoromethyl)phenyl acetate

Chemical Property:

• Vapor Pressure: 0.228mmHg at 25°C
• Refractive Index: 1.443
• Boiling Point: 207.2 °C at 760 mmHg
• Flash Point: 68.8 °C
• PSA: 26.30000
• Density: 1.271 g/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: 205

Purity/Quality:

97% ^*data from raw suppliers

4-(Trifluoromethyl)phenylacetate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-(Trifluoromethyl)phenyl acetate

There total 15 articles about 4-(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: 75.0%

4-Iodobenzotrifluoride (455-13-0) + nickel(II) acetate tetrahydrate (6018-89-9) + N-tert-butoxycarbonyl-proline (15761-39-4,59433-50-0) → 4-hydroxybenzotrifluoride (402-45-9) + 4-(trifluoromethyl)phenyl acetate (78950-29-5) + 1-(tert-butyl) 2-(4-(trifluoromethyl)phenyl)pyrrolidine-1,2-dicarboxylate

Guidance literature:

With N-isopropyl-N-tert-butylamine; 4,4'-di-tert-butyl-2,2'-bipyridine; In dimethyl sulfoxide; at 40 ℃; for 24h; Irradiation; Sealed tube;

DOI:10.1002/anie.201902785

Reference yield: 63.0%

3,3-dimethyl-butan-2-one (75-97-8) + 4-hydroxybenzotrifluoride (402-45-9) → 4-(trifluoromethyl)phenyl acetate (78950-29-5) + 1-(2-hydroxy-5-(trifluoromethyl)phenyl)ethan-1-one (67589-15-5)

Guidance literature:

In benzene; for 5h; Irradiation;

DOI:10.1039/c39950002009

Reference yield: 48.0%

4-hydroxybenzotrifluoride (402-45-9) + acetyl chloride (75-36-5) → 4-(trifluoromethyl)phenyl acetate (78950-29-5)

Guidance literature:

With triethylamine; In dichloromethane; at 50 ℃; for 72h;

DOI:10.1002/anie.201406221

upstream raw materials:

3,3-dimethyl-butan-2-one

4-hydroxybenzotrifluoride

[bis(acetoxy)iodo]benzene

α,α,α-trifluorotoluene

Downstream raw materials:

(4-trifluoromethylphenyl)acetic acid ethyl ester

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