[4-[[(4-Fluorophenyl)methyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

Base Information

• Chemical Name: [4-[[(4-Fluorophenyl)methyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
• CAS No.: 5912-84-5
• Molecular Formula: C28H23F2NO5S
• Molecular Weight: 254.329
• DSSTox Substance ID: DTXSID60411299
• Wikidata: Q82217901
• Mol file: 5912-84-5.mol

Synonyms:5912-84-5;[4-[[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate;DTXSID60411299

Chemical Property of [4-[[(4-Fluorophenyl)methyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

Chemical Property:

• Vapor Pressure: 4.55E-19mmHg at 25°C
• Boiling Point: 693.3°Cat760mmHg
• Flash Point: 373.1°C
• PSA: 81.29000
• Density: 1.339g/cm³
• LogP: 6.42110
• XLogP3: 5.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 523.12650033
• Heavy Atom Count: 37
• Complexity: 792

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C=C1)OCC(=O)N(CC2=CC=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)F)CC4=CC=C(C=C4)F

Technology Process of [4-[[(4-Fluorophenyl)methyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

There total 9 articles about [4-[[(4-Fluorophenyl)methyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate 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: 71.0%

Estragole (140-67-0) + 4-methoxyphenyl triflate (66107-29-7) → (E)-1,2-bis(4-methoxyphenyl)prop-1-ene (5912-84-5)

Guidance literature:

With C₆H₁₄Cl₂Ni₂; sodium tert-pentoxide; In toluene; at 80 ℃; Inert atmosphere; Sealed tube;

DOI:10.1038/s41929-021-00658-2

Reference yield: 60.0%

4-methoxylphenylallene (2749-97-5) + 4-methoxyphenylboronic acid (5720-07-0) → (E)-1,2-bis(4-methoxyphenyl)prop-1-ene (5912-84-5)

Guidance literature:

With acetic acid; tetrakis(triphenylphosphine) palladium⁽⁰⁾; In 1,4-dioxane; for 5h; Heating;

DOI:10.1055/s-2007-983822

Reference yield: 38.0%

methoxybenzene (100-66-3) + chloroacetone (78-95-5) → (E)-1,2-bis(4-methoxyphenyl)prop-1-ene (5912-84-5)

Guidance literature:

With sulfuric acid; at 0 - 20 ℃;

DOI:10.1016/j.bmc.2008.11.074

upstream raw materials:

1,2-bis-(4-methoxy-phenyl)-propan-2-ol

methoxybenzene

chloroacetone

4-methoxyphenyl magnesium bromide

Downstream raw materials:

trans-4,4'-dihydroxy-α-methylstilbene

marsupol dimethyl ether

1,2-bis-(4-methoxy-phenyl)-propan-2-ol

4-methoxy-benzaldehyde