2,6-Difluorophenylacetic acid

Base Information

• Chemical Name: 2,6-Difluorophenylacetic acid
• CAS No.: 85068-28-6
• Molecular Formula: C8H6F2O2
• Molecular Weight: 172.131
• Hs Code.: 29163900
• European Community (EC) Number: 285-289-3
• DSSTox Substance ID: DTXSID10234132
• Nikkaji Number: J236.442E
• Wikidata: Q63392937
• Mol file: 85068-28-6.mol

Synonyms:2,6-Difluorophenylacetic acid;85068-28-6;2-(2,6-difluorophenyl)acetic acid;Benzeneacetic acid, 2,6-difluoro-;2,6-Difluoro-benzene acetic acid;(2,6-Difluorophenyl)acetic acid;EINECS 285-289-3;MFCD00010001;2,6-Difluorophenylaceticacid;SCHEMBL503912;2,6-difluorophenyl acetic acid;2,6-Difluoro Phenylacetic Acid;BDBM16428;DTXSID10234132;2,6-Difluorophenylacetic acid, 97%;AKOS005218001;AM61661;CS-W017625;PS-8676;AC-26167;SY021812;D4322;FT-0610658;EN300-100653;J-507480;Q63392937;Z362118786

Chemical Property of 2,6-Difluorophenylacetic acid

Chemical Property:

• Appearance/Colour: white crystalline powder
• Vapor Pressure: 0.0106mmHg at 25°C
• Melting Point: 100-102 °C
• Refractive Index: 1.508
• Boiling Point: 251.6 °C at 760 mmHg
• PKA: 3.73±0.10(Predicted)
• Flash Point: 106 °C
• PSA: 37.30000
• Density: 1.373 g/cm³
• LogP: 1.59190
• Storage Temp.: Store below +30°C.
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 172.03358575
• Heavy Atom Count: 12
• Complexity: 162

Purity/Quality:

99% ^*data from raw suppliers

2,6-Difluorophenylacetic acid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1)F)CC(=O)O)F
• Uses: 2,6-Difluorophenylacetic acid has been used in the synthesis of:α-azidoacetophenonesN-(2,6-difluorobenzyl)-N′-(1H-5-indazolyl)urea

Technology Process of 2,6-Difluorophenylacetic acid

There total 1 articles about 2,6-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:

1,2,3-trifluorobenzene (1489-53-8) + ethyl 2-cyanoacetate (105-56-6) → 2,6-difluorophenylacetic acid (85068-28-6) + 2-(2,3-difluorophenyl)acetic acid (145689-41-4)

Guidance literature:

With 1-methyl-pyrrolidin-2-one; sodium hydroxide; sodium hydride; Yield given. Multistep reaction. Yields of byproduct given;

DOI:10.1055/s-1997-1385

Reference yield: 91.0%

2,6-difluorophenylacetic acid (85068-28-6) → (2,6-difluoro-3-nitrophenyl)acetic acid (361336-78-9)

Guidance literature:

With nitric acid; In methanol; at -10 ℃; for 0.25h;

DOI:10.1021/jm030233b

Reference yield: 81.5%

2,6-difluorophenylacetic acid (85068-28-6) → 2-(2,6-difluorophenyl)acetyl chloride (116622-90-3)

Guidance literature:

With thionyl chloride; for 1.5h; Reflux;

DOI:10.1002/asia.201100089

upstream raw materials:

1,2,3-trifluorobenzene

ethyl 2-cyanoacetate

Downstream raw materials:

4-[(E)-2-(2,6-Difluoro-phenyl)-vinyl]-2,6-dimethyl-phenol

benzhydryl 2-<(4S)-4-(2,6-difluorophenylacetylamino)-3-oxo-2-isoxazolidinyl>-5-oxo-2-tetrahydrofurancarboxylate

2-(2,6-difluoro-phenyl)-1-imidazol-1-yl-ethanone

2-(2,6-difluorophenyl)butanoic acid

Refernces