4-Ethynyl-4'-pentyl-1,1'-biphenyl

Base Information

• Chemical Name: 4-Ethynyl-4'-pentyl-1,1'-biphenyl
• CAS No.: 80563-43-5
• Molecular Formula: C19H20
• Molecular Weight: 248.368
• Hs Code.: 2902909090
• European Community (EC) Number: 807-776-7
• DSSTox Substance ID: DTXSID60392554
• Nikkaji Number: J1.842.213A
• Wikidata: Q72477826
• Mol file: 80563-43-5.mol

Synonyms:4-ETHYNYL-4'-PENTYL-1,1'-BIPHENYL;80563-43-5;1-ethynyl-4-(4-pentylphenyl)benzene;4-ethynyl-4'-pentylbiphenyl;4-Pentyl-4'-ethynylbiphenyl;4'-Ethynyl-4-pentyl-biphenyl;DTXSID60392554;SVHXPGWTCYKGGU-UHFFFAOYSA-N;4-(4-Pentylphenyl)phenylacetylene;AKOS002801515;SB66764;AS-61617;FT-0687689;F16542

Chemical Property of 4-Ethynyl-4'-pentyl-1,1'-biphenyl

Chemical Property:

• Melting Point: 80 °C(Solv: hexane (110-54-3))
• Boiling Point: 363.2 °C at 760 mmHg
• Flash Point: 168.9 °C
• PSA: 0.00000
• Density: 0.99 g/cm³
• LogP: 5.06760
• Storage Temp.: 2-8°C
• XLogP3: 6.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 6
• Exact Mass: 248.156500638
• Heavy Atom Count: 19
• Complexity: 278

Purity/Quality:

99%, ^*data from raw suppliers

4-Ethynyl-4'-pentyl-1,1'-Biphenyl 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C#C

Technology Process of 4-Ethynyl-4'-pentyl-1,1'-biphenyl

There total 2 articles about 4-Ethynyl-4'-pentyl-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:

4-iodoo-4'-n-pentylbiphenyl (69971-79-5) + 2-methyl-but-3-yn-2-ol (115-19-5) → 4-ethynyl-4′-pentyl-1,1′-biphenyl (80563-43-5)

Guidance literature:

4-iodoo-4'-n-pentylbiphenyl; 2-methyl-but-3-yn-2-ol; for 5h;

With sodium hydride; In toluene; at 110 ℃;

DOI:10.1016/j.tetlet.2013.04.118

Reference yield:

4-iodoo-4'-n-pentylbiphenyl (69971-79-5) → 4-ethynyl-4′-pentyl-1,1′-biphenyl (80563-43-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 81 percent / triphenylphosphine, PdCl₂, Et₃N, CuI / tetrahydrofuran / 0.33 h / Ambient temperature

2: 94 percent / KOH / methanol; CH₂Cl₂ / 0.75 h

With potassium hydroxide; copper(l) iodide; triethylamine; triphenylphosphine; palladium dichloride; In tetrahydrofuran; methanol; dichloromethane;

Reference yield: 71.0%

1,2,4,5-tetrachlorobenzene (95-94-3) + 4-ethynyl-4′-pentyl-1,1′-biphenyl (80563-43-5) → 1,2,4,5-tetrakis((4'-pentyl-[1,1'-biphenyl]-4-yl)ethynyl)benzene

Guidance literature:

With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; diisopropylamine; XPhos; In 1,4-dioxane; at 100 ℃; for 20h; Reagent/catalyst; Inert atmosphere; Schlenk technique;

DOI:10.1002/chem.201805637

upstream raw materials:

4-iodoo-4'-n-pentylbiphenyl

2-methyl-but-3-yn-2-ol

Downstream raw materials:

4S-[2,6-difluoro-4-(2-methyl-1-butyl)phenyl]ethynyl-4'-pentylbiphenyl

4S-[2-fluoro-4-(2-methyl-1-butyl)phenyl]ethynyl-4'-pentylbiphenyl