Flobufen

Base Information

• Chemical Name: Flobufen
• CAS No.: 112344-52-2
• Molecular Formula: C17H14 F2 O3
• Molecular Weight: 304.293
• UNII: 0LNC8EZT75
• DSSTox Substance ID: DTXSID70874896
• Nikkaji Number: J391.760F
• Wikidata: Q27236946
• Mol file: 112344-52-2.mol

Synonyms:4-(2,4-difluorbiphenylyl)-4-oxo-2-methylbutanoic acid;flobufen;VUFB 16066;VUFB-16066

Chemical Property of Flobufen

Chemical Property:

• Boiling Point: 456.5°Cat760mmHg
• Flash Point: 229.9°C
• PSA: 54.37000
• Density: 1.272g/cm³
• LogP: 3.92530
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 304.09110063
• Heavy Atom Count: 22
• Complexity: 405

Purity/Quality:

98%min ^*data from raw suppliers

FLOBUFEN 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CC(=O)C1=CC=C(C=C1)C2=C(C=C(C=C2)F)F)C(=O)O

Technology Process of Flobufen

There total 4 articles about Flobufen 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: 74.0%

4-(2',4'-difluorobiphenyl-4-yl)-2-methylene-4-oxobutanoic acid (161692-81-5) → 4-(2',4'-difluorobiphenyl-4-yl)-2-methyl-4-oxobutanoic acid (112344-52-2,104941-35-7)

Guidance literature:

With hydrogen; palladium on activated charcoal; In 1,4-dioxane; at 20 ℃; under 3750.3 Torr;

DOI:10.1135/cccc19942705

Reference yield: 40.2%

2,4-difluorobiphenyl (37847-52-2) + 2-methylsuccinic anhydride (4100-80-5) → 4-(2',4'-difluorobiphenyl-4-yl)-3-methyl-4-oxobutanoic acid + 4-(2',4'-difluorobiphenyl-4-yl)-2-methyl-4-oxobutanoic acid (112344-52-2,104941-35-7)

Guidance literature:

With aluminium trichloride; In 1,2-dichloro-ethane; 1) 10 degC, 4 h, 2) 20 degC, 16 h;

Reference yield:

2-methylenesuccinic acid (97-65-4,25119-64-6) → 4-(2',4'-difluorobiphenyl-4-yl)-2-methyl-4-oxobutanoic acid (112344-52-2,104941-35-7)

Guidance literature:

Multi-step reaction with 3 steps

1: 92 percent / Ac₂O / 4 h / 80 °C

2: 63 percent / AlCl₃ / CH₂Cl₂ / 1.) 10 deg C, 4 h, 2.) 20 deg C, 2 h

3: 74 percent / H₂ / Pd/C / dioxane / 20 °C / 3750.3 Torr

With aluminium trichloride; hydrogen; acetic anhydride; palladium on activated charcoal; In 1,4-dioxane; dichloromethane;

DOI:10.1135/cccc19942705

upstream raw materials:

2,4-difluorobiphenyl

2-methylsuccinic anhydride

4-(2',4'-difluorobiphenyl-4-yl)-2-methylene-4-oxobutanoic acid

2-methylenesuccinic acid

Refernces

• 1、 Kuchar, Miroslav,Maturova, Eva,Brunova, Bohumila,Grimova, Jaroslava,Tomkova, Hana,Holubek, Jiri. "QUANTITATIVE RELATIONS BETWEEN STRUCTURE AND ANTIINFLAMMATORY ACTIVITY OF ARYLOXOALKANOIC ACIDS". . p. 1862 - 1872. Retrieved 2007/10/02.