CID 53446575

Base Information

• Chemical Name: CID 53446575
• CAS No.: 499-90-1
• Molecular Formula: C7H4FNaO2
• Molecular Weight: 162.096
• Hs Code.: 2916399090
• Mol file: 499-90-1.mol

Synonyms:SCHEMBL1044194

Chemical Property of CID 53446575

Chemical Property:

• Boiling Point: 253.7 °C at 760 mmHg
• Flash Point: 107.2 °C
• PSA: 40.13000
• LogP: 0.18920
• Storage Temp.: Inert atmosphere,Room Temperature
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 163.01712684
• Heavy Atom Count: 11
• Complexity: 128

Purity/Quality:

98%,99%, ^*data from raw suppliers

Sodium4-fluorobenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)O)F.[Na]

Technology Process of CID 53446575

There total 2 articles about CID 53446575 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:

4-Fluorobenzoic acid (456-22-4) + 4-nitrophenol sodium salt (824-78-2) → 4-nitro-phenol (100-02-7,78813-13-5,89830-32-0) + sodium 4-fluorobenzoate (499-90-1)

Guidance literature:

With 1-butyl-2,3-dimethylimidazolium bis-(trifluoromethanesulfonyl)amide; In methanol; at 24.84 ℃; Reagent/catalyst; Equilibrium constant;

DOI:10.1021/jo100914p

Reference yield:

4-Fluorobenzoic acid (456-22-4) → sodium 4-fluorobenzoate (499-90-1)

Guidance literature:

With sodium hydroxide; In water;

DOI:10.1021/la100863q

Reference yield: 99.0%

sodium 4-fluorobenzoate (499-90-1) → p-fluorobenzamide (824-75-9)

Guidance literature:

With ammonium chloride; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In water; acetonitrile; at 20 ℃; for 0.5h; Green chemistry;

DOI:10.1039/d1ob02064a

upstream raw materials:

4-Fluorobenzoic acid

4-nitrophenol sodium salt

Downstream raw materials:

trifluoromethan

4-Fluoro-benzoic acid difluoromethyl ester

(4-fluorobenzoylhydroxymethyl)trifluorosilane

[(3,5-diisopropylpyrazole)4Mn(p-fluorobenzoate)2]

Refernces

• 1、 Monteiro, Jorge H. S. K.,De Bettencourt-Dias, Ana,Mazali, Italo O.,Sigoli, Fernando A.. "The effect of 4-halogenobenzoate ligands on luminescent and structural properties of lanthanide complexes: Experimental and theoretical approaches". . p. 1883 - 1891. Retrieved 2015/03/18.
• 2、 Yusof, Nor Saadah M.,Khan, M. Niyaz. "Determination of an ion exchange constant by the use of a kinetic probe: A new semiempirical kinetic approach involving the effects of 3-F- and 4-F-substituted benzoates on the rate of piperidinolysis of anionic phenyl salicylate in aqueous cationic micelles". scheme or table. p. 10627 - 10635. Retrieved 2011/01/12.