2,4,5-Trifluorophenylacetic acid

Base Information

• Chemical Name: 2,4,5-Trifluorophenylacetic acid
• CAS No.: 209995-38-0
• Molecular Formula: C8H5F3O2
• Molecular Weight: 190.122
• Hs Code.: 29163990
• European Community (EC) Number: 466-070-3,606-684-2
• DSSTox Substance ID: DTXSID50380723
• Nikkaji Number: J2.103.145C
• Wikidata: Q72513203
• Mol file: 209995-38-0.mol

Synonyms:2,4,5-Trifluorophenylacetic acid;209995-38-0;2-(2,4,5-trifluorophenyl)acetic Acid;MFCD00082479;Benzeneacetic acid, 2,4,5-trifluoro-;2,4,5-Trifiuorophenylacetic acid;2,4,5-trifluorophenyl acetic acid;(2,4,5-trifluorophenyl)acetic acid;(2,4,5-trifluoro-phenyl)-acetic acid;2,4,5-Trifluorobenzeneacetic Acid;2,4,5-Trifluorophenylaceticacid;SCHEMBL332576;2-NITRO-P-TOLYLDISULFIDE;DTXSID50380723;YSQLGGQUQDTBSL-UHFFFAOYSA-N;2,4,5-triflurophenyl acetic acid;BCP09111;2,4,5-trifluoro phenyl acetic acid;BBL028164;STL244535;(2,4,5-trifluorophenyl)-acetic acid;AKOS005063956;AC-2568;AC-9794;CS-W015911;2,4,5-Trifluorophenylacetic acid, 94%;2,4,5-Trifluorophenylacetic acid, 97%;AS-11010;SY002132;AM20060026;FT-0643955;FT-0653181;T2407;A21832;EN300-112005;J-505465;Z1203162222

Chemical Property of 2,4,5-Trifluorophenylacetic acid

Chemical Property:

• Appearance/Colour: white or off white power
• Vapor Pressure: 0.00866mmHg at 25°C
• Melting Point: 121-125 °C
• Refractive Index: 1.488
• Boiling Point: 255 °C at 760 mmHg
• PKA: 3.78±0.10(Predicted)
• Flash Point: 108 °C
• PSA: 37.30000
• Density: 1.468 g/cm³
• LogP: 1.73100
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 190.02416388
• Heavy Atom Count: 13
• Complexity: 198

Purity/Quality:

99% ^*data from raw suppliers

2,4,5-TrifluorobenzeneaceticAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 37/38-41
• Safety Statements: 26-39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C(=CC(=C1F)F)F)CC(=O)O
• Uses: 2,4,5-Trifluorobenzeneacetic Acid is used in the synthesis of EGFR/ErbB-2-kinase inhibitors. Also used in the synthesis of new imidazopyrazinone derivatives as potnetial dipeptidyl peptidase IV inhibitors.

Technology Process of 2,4,5-Trifluorophenylacetic acid

There total 85 articles about 2,4,5-Trifluorophenylacetic 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: 99.2%

sodium cyanide (773837-37-9) + dichloromethane (75-09-2) + 1,2,4-trifluorobenzene (367-23-7) → (2,4,5-trifluorophenyl)acetic acid (209995-38-0)

Guidance literature:

sodium cyanide; With sodium stearate; nitrobenzene; sodium hydroxide; In water; at 115 ℃; for 0.75h; under 3420.23 Torr; Inert atmosphere;

dichloromethane; 1,2,4-trifluorobenzene; at 6 - 142 ℃; for 6h; under 2280.15 - 5320.36 Torr; Solvent; Pressure; Reagent/catalyst; Further stages;

Reference yield: 99.1%

ethyl 2-cyano-2-(2,4,5)-trifluorophenylacetate → (2,4,5-trifluorophenyl)acetic acid (209995-38-0)

Guidance literature:

With sodium hydroxide; at 80 ℃; for 5h; Temperature;

Reference yield: 99.0%

2-(2,4,5-trifluorophenyl)acetonitrile (220141-74-2) + acetic acid (64-19-7,77671-22-8) → (2,4,5-trifluorophenyl)acetic acid (209995-38-0)

Guidance literature:

With sulfuric acid; at 100 - 120 ℃; for 6h; Reagent/catalyst;

upstream raw materials:

1-allyl-2,4,5-trifluorobenzene

ethyl 2-(2,4,5-trifluorophenyl)acetate

2-(2,4,5-trifluorophenyl)-2-chloroacetic acid

2,4,5-trifluorophenylacetic acid methyl ester

Downstream raw materials:

5-(1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

α-bromo-(2,4,5-trifluorophenyl)acetic acid

2-bromo-2-(4-fluorophenyl)acetic acid

(R)-3-amino-4-phenyl(2,4,5-trifluorophenyl)butanoic acid

Refernces

• 1、 -. "Novel preparation method of 2, 4, 5-trifluorophenylacetic acid". Paragraph 0037; 0075; 0088-0089; 0097-0100; 0102-0103; .... . Retrieved 2021/06/23.
• 2、 -. "Industrial preparation method of 2,4,5-trifluorophenylacetic acid". . . Retrieved 2021/03/11.