Benzeneacetic acid, 2,3,4,5,6-pentafluoro-alpha-methyl-

Base Information

• Chemical Name: Benzeneacetic acid, 2,3,4,5,6-pentafluoro-alpha-methyl-
• CAS No.: 719-30-2
• Molecular Formula: C9H5F5O2
• Molecular Weight: 0
• DSSTox Substance ID: DTXSID40420884
• Mol file: 719-30-2.mol

Synonyms:719-30-2;Benzeneacetic acid, 2,3,4,5,6-pentafluoro-.alpha.-methyl-;SCHEMBL2927800;DTXSID40420884;LFFHWCMZYWHXLG-UHFFFAOYSA-N;2-(pentafluorophenyl)propanoic acid;(-)-2-(pentafluorophenyl)propionic acid;EN300-1851449

Chemical Property of Benzeneacetic acid, 2,3,4,5,6-pentafluoro-alpha-methyl-

Chemical Property:

• PSA: 37.30000
• LogP: 2.57020
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 240.02097021
• Heavy Atom Count: 16
• Complexity: 259

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C1=C(C(=C(C(=C1F)F)F)F)F)C(=O)O

Technology Process of Benzeneacetic acid, 2,3,4,5,6-pentafluoro-alpha-methyl-

There total 4 articles about Benzeneacetic acid, 2,3,4,5,6-pentafluoro-alpha-methyl- 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: 86.0%

(+)-2-(pentafluorophenyl)-1-propanol (82875-60-3) → 2-(Pentafluorophenyl)propionic acid (719-30-2)

Guidance literature:

With potassium permanganate; sulfuric acid; In acetone;

DOI:10.1016/S0040-4039(00)74487-X

Reference yield:

2,3,4,5,6-pentafluorostyrene (653-34-9,26838-55-1) + carbon monoxide (201230-82-2) → 2-(Pentafluorophenyl)propionic acid (719-30-2) + 3-(2,3,4,5,6-pentafluorophenyl)propanoic acid (2002-92-8)

Guidance literature:

With water; bis-triphenylphosphine-palladium(II) chloride; In acetic acid; at 125 ℃; for 24h; under 76000.1 Torr; Product distribution; Mechanism; var. catalysts, other temp.: 100 degC, var. times;

DOI:10.1021/jo00169a040

Reference yield:

(R)-(+)-2,3,4,5,6-pentafluorostyrene oxide (121680-77-1) → 2-(Pentafluorophenyl)propionic acid (719-30-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 94 percent / hexane; CH₂Cl₂ / 2 h / reaction of other epoxides

2: 86 percent / KMnO₄, 3 N H₂SO₄ / acetone

With potassium permanganate; sulfuric acid; In hexane; dichloromethane; acetone;

DOI:10.1016/S0040-4039(00)74487-X

upstream raw materials:

2,3,4,5,6-pentafluorostyrene

carbon monoxide

(+)-2-(pentafluorophenyl)-1-propanol

(R)-(+)-2,3,4,5,6-pentafluorostyrene oxide

Downstream raw materials:

(-)-2-(pentafluorophenyl)propionyl chloride

C₁₀H₇F₅O

C₁₀H₇F₅O

Refernces

• 1、 -. "Pentafluorophenyl derivatives, methods of production thereof, and method of optical resolution of chiral carboxylic acids". . . Retrieved 2008/06/13.