3,4-Difluoro-4'-(4'-pentyl[1,1'-bicyclohexyl]-4-yl)-1,1'-biphenyl

Base Information

• Chemical Name: 3,4-Difluoro-4'-(4'-pentyl[1,1'-bicyclohexyl]-4-yl)-1,1'-biphenyl
• CAS No.: 136609-96-6
• Molecular Formula: C29H38F2
• Molecular Weight: 424.61
• DSSTox Substance ID: DTXSID50470572
• Mol file: 136609-96-6.mol

Synonyms:136609-96-6;3,4-Difluoro-4'-(4'-pentyl[1,1'-bicyclohexyl]-4-yl)-1,1'-biphenyl;912852-63-2;trans,trans-3,4-Difluoro-4'-(4'-pentylbicyclohexyl-4-yl)biphenyl;TRANS,TRANS-4'-(4'-PENTYLBICYCLOHEXYL-4-YL)-3,4-DIFLUOROBIPHENYL;1,2-difluoro-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene;TRANS,TRANS-4''-(4''-PENTYLBICYCLOHEXYL-4-YL)-3,4-DIFLUOROBIPHENYL;TRANS,TRANS-4/'/'-(4/'/'-PENTYLBICYCLOHEXYL-4-YL)-3,4-DIFLUOROBIPHENYL;AGN-PC-00E29A;SCHEMBL7755813;SCHEMBL7755818;DTXSID50470572;MFCD34167384;trans,trans-3,4-Difluoro-4'-(4'-pentyl-bicyclohexyl-4-yl)-biphenyl;BS-46092;CS-0459542;D5651;F71387;3,4-Difluoro-4'-(4'-pentyl-[1,1'-bi(cyclohexan)]-4-yl)-1,1'-biphenyl;trans,trans-4 inverted exclamation marka-(4 inverted exclamation marka-Pentylbicyclohexyl-4-yl)-3,4-difluorobiphenyl

Chemical Property of 3,4-Difluoro-4'-(4'-pentyl[1,1'-bicyclohexyl]-4-yl)-1,1'-biphenyl

Chemical Property:

• PSA: 0.00000
• LogP: 9.29230
• XLogP3: 11.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 424.29415754
• Heavy Atom Count: 31
• Complexity: 495

Purity/Quality:

97% ^*data from raw suppliers

trans,trans-3,4-Difluoro-4'-(4'-pentylbicyclohexyl-4-yl)biphenyl ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC1CCC(CC1)C2CCC(CC2)C3=CC=C(C=C3)C4=CC(=C(C=C4)F)F

Technology Process of 3,4-Difluoro-4'-(4'-pentyl[1,1'-bicyclohexyl]-4-yl)-1,1'-biphenyl

There total 4 articles about 3,4-Difluoro-4'-(4'-pentyl[1,1'-bicyclohexyl]-4-yl)-1,1'-biphenyl 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: 95.0%

4-(4'-pentyl-(bicyclohexyl)-4-yl)-phenyl methanesulfonate + (3,4-difluorophenyl)boronic acid (168267-41-2) → 3,4-difluoro-4'-{4'-pentyl-[1,1'-bicyclohexyl]-4-yl}-1,1'-biphenyl (136609-96-6,912852-63-2)

Guidance literature:

4-(4'-pentyl-(bicyclohexyl)-4-yl)-phenyl methanesulfonate; (3,4-difluorophenyl)boronic acid; With potassium phosphate tribasic trihydrate; In tert-butyl alcohol; at 30 - 40 ℃; Inert atmosphere;

With palladium diacetate; XPhos; In tert-butyl alcohol; at 80 ℃; for 4h; Inert atmosphere;

Reference yield: 95.0%

4-(4'-pentyl-bicyclohexyl-4-yl)-bromobenzene + (3,4-difluorophenyl)boronic acid (168267-41-2) → 3,4-difluoro-4'-{4'-pentyl-[1,1'-bicyclohexyl]-4-yl}-1,1'-biphenyl (136609-96-6,912852-63-2)

Guidance literature:

With potassium phosphate; cis-bis((diphenylphosphino)acetate-κ2P,O)palladium(II); In tetrahydrofuran; at 25 - 27 ℃; for 5h;

DOI:10.1016/j.jfluchem.2005.09.003

Reference yield: 79.0%

4-(4'-pentyl-bicyclohexyl-4-yl)-iodobenzene (86761-25-3,912852-58-5) + (3,4-difluorophenyl)boronic acid (168267-41-2) → 3,4-difluoro-4'-{4'-pentyl-[1,1'-bicyclohexyl]-4-yl}-1,1'-biphenyl (136609-96-6,912852-63-2)

Guidance literature:

With potassium phosphate; tetrakis(triphenylphosphine) palladium⁽⁰⁾; In tetrahydrofuran; for 6h; Heating;

DOI:10.1016/j.jfluchem.2005.09.003

upstream raw materials:

(3,4-difluorophenyl)boronic acid

4-(4'-pentyl-bicyclohexyl-4-yl)-iodobenzene

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