Kazzsugofotcdx-uhfffaoysa-N

Base Information

• Chemical Name: Kazzsugofotcdx-uhfffaoysa-N
• CAS No.: 121218-85-7
• Molecular Formula: C₃₀H₃₆F₂
• Molecular Weight: 434.613
• DSSTox Substance ID: DTXSID50703357
• Mol file: 121218-85-7.mol

Synonyms:DTXSID50703357;KAZZSUGOFOTCDX-UHFFFAOYSA-N;1~1~,1~6~-Difluoro-2~5~-heptyl-1~5~-pentyl-1~1~,1~2~-dihydro-1~1~,2~1~:2~2~,3~1~-terphenyl

Chemical Property of Kazzsugofotcdx-uhfffaoysa-N

Chemical Property:

• PSA: 0.00000
• LogP: 9.54440
• XLogP3: 10.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 12
• Exact Mass: 436.29415754
• Heavy Atom Count: 32
• Complexity: 600

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCC1=CC(=C(C=C1)C2=CC=CC=C2)C3(CC=CC(=C3F)CCCCC)F

Technology Process of Kazzsugofotcdx-uhfffaoysa-N

There total 5 articles about Kazzsugofotcdx-uhfffaoysa-N 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: 91.0%

4-bromo-4'-heptyl-1,1'-biphenyl (58573-93-6) + 4-n-Pentyl-2,3-difluorophenyl boronic acid (126334-36-9) → 2,3-difluoro-4-heptyl-4-pentyl-p-terphenyl (121218-85-7)

Guidance literature:

With sodium dodecyl-sulfate; sodium hydrogencarbonate; butan-1-ol; tetrakis(triphenylphosphine) palladium⁽⁰⁾; In 1,2-dimethoxyethane; water; for 5h; Heating;

DOI:10.1016/j.tetlet.2008.01.013

Reference yield:

pentanal (110-62-3) → 2,3-difluoro-4-heptyl-4-pentyl-p-terphenyl (121218-85-7)

Guidance literature:

Multi-step reaction with 3 steps

1: 87 percent / butyl-lithium / hexane; tetrahydrofuran / -78 deg C, 2.5 h then rt.

2: 1.) phosphorus pentaoxide; 2.) hydrogen / 2.) 5percent Pd/C / 1.) pentane, rt.; 2.) pentane, rt., 4 h

3: 1.) butyl-lithium; 2.) tri-isopropyl borate; 3.) aq. sodium carbonate / 3.) tetrakis(triphenylphosphine)palladium(o) / 1.) THF/hexane, -78 deg C, 2.5 h; 2.) THF/hexane, rt.; 3.) ethanol/benzene, 23 h, reflux

With phosphorus pentaoxide; n-butyllithium; Triisopropyl borate; hydrogen; sodium carbonate; palladium on activated charcoal; tetrakis(triphenylphosphine) palladium⁽⁰⁾; In tetrahydrofuran; hexane;

Reference yield:

ortho-difluorobenzene (367-11-3) → 2,3-difluoro-4-heptyl-4-pentyl-p-terphenyl (121218-85-7)

Guidance literature:

Multi-step reaction with 3 steps

1: 87 percent / butyl-lithium / hexane; tetrahydrofuran / -78 deg C, 2.5 h then rt.

2: 1.) phosphorus pentaoxide; 2.) hydrogen / 2.) 5percent Pd/C / 1.) pentane, rt.; 2.) pentane, rt., 4 h

3: 1.) butyl-lithium; 2.) tri-isopropyl borate; 3.) aq. sodium carbonate / 3.) tetrakis(triphenylphosphine)palladium(o) / 1.) THF/hexane, -78 deg C, 2.5 h; 2.) THF/hexane, rt.; 3.) ethanol/benzene, 23 h, reflux

With phosphorus pentaoxide; n-butyllithium; Triisopropyl borate; hydrogen; sodium carbonate; palladium on activated charcoal; tetrakis(triphenylphosphine) palladium⁽⁰⁾; In tetrahydrofuran; hexane;

upstream raw materials:

4-bromo-4'-heptyl-1,1'-biphenyl

1,2-difluoro-3-pentylbenzene

pentanal

ortho-difluorobenzene

Refernces

• 1、 Gray, George W.,Hird, Michael,Lacey, David,Toyne, Kenneth J.. "The Synthesis and Transition Temperatures of Some 4,4"-dialkyl- and 4,4"-Alkoxyalkyl-1,1':4',1"-terphenyls with 2,3- or 2',3'-difluoro Substituents and of their Biphenyl Analogues". . p. 2041 - 2054. Retrieved 2007/10/02.