2,5-Difluorophenylacetic acid

Base Information

• Chemical Name: 2,5-Difluorophenylacetic acid
• CAS No.: 85068-27-5
• Molecular Formula: C8H6F2O2
• Molecular Weight: 172.131
• Hs Code.: 29163990
• European Community (EC) Number: 285-288-8
• DSSTox Substance ID: DTXSID50234131
• Nikkaji Number: J267.467J
• Wikidata: Q72463673
• Mol file: 85068-27-5.mol

Synonyms:2,5-Difluorophenylacetic acid;85068-27-5;2-(2,5-difluorophenyl)acetic acid;(2,5-difluorophenyl)acetic acid;Benzeneacetic acid, 2,5-difluoro-;MFCD00010000;EINECS 285-288-8;2,5-Difluorophenylaceticacid;SCHEMBL503667;2,5-difluorophenyl-acetic acid;(2,5-difluoro)phenylacetic acid;DTXSID50234131;2,5-Difluorophenylacetic acid, 95%;AKOS005202851;AC-7444;AM61662;CS-W017624;PS-8677;SY021881;FT-0610365;EN300-90291;W-104096;Z362118692

Chemical Property of 2,5-Difluorophenylacetic acid

Chemical Property:

• Appearance/Colour: white crystals or crystalline flakes
• Vapor Pressure: 0.00859mmHg at 25°C
• Melting Point: 126-128 °C(lit.)
• Refractive Index: 1.508
• Boiling Point: 251.6 °C at 760 mmHg
• PKA: 3.81±0.10(Predicted)
• Flash Point: 106 °C
• PSA: 37.30000
• Density: 1.373 g/cm³
• LogP: 1.59190
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 172.03358575
• Heavy Atom Count: 12
• Complexity: 172

Purity/Quality:

99% ^*data from raw suppliers

2,5-Difluorophenylacetic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C=C1F)CC(=O)O)F
• Uses: 2,5-Difluorophenylacetic acid has been used in the synthesis of 2,2-dimethyl-4-(2,5-difluorophenyl)-5-[4-(aminosulfonyl)phenyl]-3(2H)-furanone.

Technology Process of 2,5-Difluorophenylacetic acid

There total 4 articles about 2,5-Difluorophenylacetic 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: 93.0%

ethyl cyano(2,5-difluorophenyl)acetate → 2,5-difluorophenylacetic acid (85068-27-5)

Guidance literature:

With sodium hydroxide; at 95 - 100 ℃; for 18h;

DOI:10.1055/s-1997-1385

Reference yield:

carbon dioxide (124-38-9,18923-20-1) + 2,5-difluoro-benzyl alcohol (75853-20-2) → 2,5-difluorophenylacetic acid (85068-27-5)

Guidance literature:

In N,N-dimethyl-formamide; at 0 ℃; Solvent; Temperature; Electrochemical reaction;

DOI:10.1016/j.tetlet.2015.10.068

Reference yield:

1,2,4-trifluorobenzene (367-23-7) → 2,5-difluorophenylacetic acid (85068-27-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) NaH, NMP / 2.) from 110 deg C to 115 deg C, 30 h

2: 93 percent / aq. NaOH / 18 h / 95 - 100 °C

With 1-methyl-pyrrolidin-2-one; sodium hydroxide; sodium hydride;

DOI:10.1055/s-1997-1385

upstream raw materials:

1,2,4-trifluorobenzene

methyl 2,5-difluorophenylacetate

carbon dioxide

2,5-difluoro-benzyl alcohol

Downstream raw materials:

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

α-bromo-(2,5-difluorophenyl)acetic acid

C₁₈H₁₅F₂NO₅

2,5-difluorophenyl acetyl chloride

Refernces

• 1、 -. "2- and 2,5-substituted phenylketoenols". Page column 80. . Retrieved 2010/01/31.