3,5-Difluorophenylacetic acid

Base Information

• Chemical Name: 3,5-Difluorophenylacetic acid
• CAS No.: 105184-38-1
• Molecular Formula: C8H6F2O2
• Molecular Weight: 172.131
• Hs Code.: 29163990
• European Community (EC) Number: 626-119-3
• DSSTox Substance ID: DTXSID40146996
• Nikkaji Number: J905.523A
• Wikidata: Q72463681
• Mol file: 105184-38-1.mol

Synonyms:3,5-Difluorophenylacetic acid;105184-38-1;2-(3,5-difluorophenyl)acetic acid;3,5-Difluorophenylaceticacid;(3,5-difluorophenyl)acetic acid;Benzeneacetic acid, 3,5-difluoro-;MFCD00010316;(3,5-difluoro-phenyl)-acetic acid;SCHEMBL8512;3,5difluorophenylacetic acid;3,5 difluorophenylacetic acid;3,5-difluorophenyl acetic acid;DTXSID40146996;3,5-di-fluoro-phenyl acetic acid;BBL027779;STK801470;3,5-Difluorophenylacetic acid, 99%;AKOS005063831;AB01029;AC-7445;AM62259;PS-8675;SY004255;CS-0007716;D3462;FT-0614611;EN300-254581;J-511331;InChI=1/C8H6F2O2/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4H,3H2,(H,11,12

Chemical Property of 3,5-Difluorophenylacetic acid

Chemical Property:

• Appearance/Colour: white solid
• Vapor Pressure: 0.0241mmHg at 25°C
• Melting Point: 68-70 °C
• Refractive Index: 1.57
• Boiling Point: 245 °C at 760 mmHg
• PKA: 3.90±0.10(Predicted)
• Flash Point: 102 °C
• PSA: 37.30000
• Density: 1.373 g/cm³
• LogP: 1.59190
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: soluble in Methanol
• 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: 162

Purity/Quality:

99% ^*data from raw suppliers

3,5-Difluorophenylacetic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36-36/37/39-22-22/26/36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=C(C=C(C=C1F)F)CC(=O)O
• Uses: 3,5-Difluorophenylacetic acid is used in the biological study of the inhibition of penicillin biosynthetic enzymes by phenylacetic acid halogen derivatives, preparation and in vitro cytotoxic activities of sorafenib derivatives. 3,5-Difluorophenylacetic acid has been used in the synthesis of:N-[N-(3,5-difluorophenylacetyl)-L-alanyl]-L-phenylglycine tert-butyl esterN-acylalanine

Technology Process of 3,5-Difluorophenylacetic acid

There total 7 articles about 3,5-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: 99.0%

ethyl 2-cyano-2-(3,5-difluorophenyl)acetate → 3,5-difluorophenyl acetic acid (105184-38-1)

Guidance literature:

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

DOI:10.1055/s-1997-1385

Reference yield: 86.0%

carbon dioxide (124-38-9,18923-20-1) + 1,3-difluoro-5-[(phenylsulfonyl)methyl]benzene → 3,5-difluorophenyl acetic acid (105184-38-1)

Guidance literature:

With tetra-(n-butyl)ammonium iodide; In N,N-dimethyl-formamide; at 30 ℃; for 6h; Electrolysis;

DOI:10.1021/acs.joc.1c01261

Reference yield:

1-(2,2,2-trichloroethyl)-3,4,5-trifluorobenzene → 3,5-difluorophenyl acetic acid (105184-38-1)

Guidance literature:

With sulfuric acid; In toluene; at 80 - 95 ℃; for 8h;

upstream raw materials:

1,3,5-trifluorobenzene

methyl 2-(3,5-difluorophenyl)acetate

3,4,5-trifluoro aniline

carbon dioxide

Downstream raw materials:

5,7-difluoro-3,4-dihydro-2(1H)-naphthalenone

methyl N-[(4'-{[(3,5-difluorophenyl)acetyl]amino}-1,1'-biphenyl-4-yl)sulfonyl]-N-methyl-L-valinate

(2S)-2-[2-(3,5-difluoro-phenyl)-acetylamino]-N-((3R,6S,7R)-4-methyl-5-oxo-3,7-diphenyl-[1,4]oxazepan-6-yl)-2-phenyl-acetamide

3,5-difluorophenylacetyl-Gly-OH

Refernces

• 1、 Eissa, Ibrahim H.,Mohammad, Haroon,Qassem, Omar A.,Younis, Waleed,Abdelghany, Tamer M.,Elshafeey, Ahmed,Abd Rabo Moustafa, Mahmoud M.,Seleem, Mohamed N.,Mayhoub, Abdelrahman S.. "Diphenylurea derivatives for combating methicillin- and vancomycin-resistant Staphylococcus aureus". supporting information. p. 73 - 85. Retrieved 2017/03/02.
• 2、 Kowalczyk, Bruce A.. "Synthesis of dihalophenylacetic acids using aromatic nucleophilic substitution strategy". . p. 1411 - 1414. Retrieved 2007/10/03.