4-(4-Fluorophenylethynyl)phenol

Base Information

• Chemical Name: 4-(4-Fluorophenylethynyl)phenol
• CAS No.: 197770-48-2
• Molecular Formula: C14H9 F O
• Molecular Weight: 212.223
• Hs Code.: 2907290090
• European Community (EC) Number: 672-705-7
• DSSTox Substance ID: DTXSID50382045
• Nikkaji Number: J2.639.233K
• Wikidata: Q82173331
• Mol file: 197770-48-2.mol

Synonyms:4-(4-Fluorophenylethynyl)phenol;197770-48-2;4-[2-(4-fluorophenyl)ethynyl]phenol;4-((4-Fluorophenyl)ethynyl)phenol;Phenol, 4-[(4-fluorophenyl)ethynyl]-;Phenol, 4-[2-(4-fluorophenyl)ethynyl]-;1-(4-Fluorophenyl)-2-(4-hydroxyphenyl)acetylene;SCHEMBL949444;DTXSID50382045;MFCD02093472;AKOS015853549;AS-63612;F0423;FT-0676824;4-[(4-Fluorophenyl)ethynyl]phenol, AldrichCPR;T72021;A813936

Chemical Property of 4-(4-Fluorophenylethynyl)phenol

Chemical Property:

• Vapor Pressure: 1.71E-05mmHg at 25°C
• Melting Point: 149 °C
• Refractive Index: 1.636
• Boiling Point: 353.9°Cat760mmHg
• PKA: 9.49±0.26(Predicted)
• Flash Point: 171.6°C
• PSA: 20.23000
• Density: 1.26g/cm³
• LogP: 2.93110
• Solubility.: very faint turbidity in Methanol
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 212.063743068
• Heavy Atom Count: 16
• Complexity: 272

Purity/Quality:

97% ^*data from raw suppliers

4-(4-Fluorophenylethynyl)phenol ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C#CC2=CC=C(C=C2)F)O

Technology Process of 4-(4-Fluorophenylethynyl)phenol

There total 2 articles about 4-(4-Fluorophenylethynyl)phenol 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: 92.0%

4-((4-fluorophenyl)ethynyl)-4-hydroxycyclohexa-2,5-dienone (1193359-79-3) → 4-((4-fluorophenyl)ethynyl)phenol (197770-48-2)

Guidance literature:

With sodium hydride; bis(pinacol)diborane; In 1,2-dichloro-ethane; at 70 ℃; for 12h; Inert atmosphere;

DOI:10.1002/asia.202000064

Reference yield:

1-ethynyl-4-fluorobenzene (766-98-3) + p-benzoquinone (106-51-4) → 4-((4-fluorophenyl)ethynyl)phenol (197770-48-2)

Guidance literature:

Multi-step reaction with 2 steps

1.1: n-butyllithium / tetrahydrofuran; hexane / 1 h / -78 °C / Inert atmosphere

1.2: 3 h / -78 °C / Inert atmosphere

2.1: bis(pinacol)diborane; sodium hydride / 1,2-dichloro-ethane / 12 h / 70 °C / Inert atmosphere

With n-butyllithium; sodium hydride; bis(pinacol)diborane; In tetrahydrofuran; hexane; 1,2-dichloro-ethane;

DOI:10.1002/asia.202000064

Reference yield: 90.0%

4-((4-fluorophenyl)ethynyl)phenol (197770-48-2) → (E)-4-<2-(4-fluorophenyl)ethenyl>phenol (38693-94-6)

Guidance literature:

With nickel(II) nitrate hexahydrate; hydrogen; bis(2-diphenylphosphinoethyl)phenylphosphine; In acetonitrile; at 120 ℃; for 15h; under 22502.3 Torr; diastereoselective reaction;

DOI:10.1002/cssc.201900784

upstream raw materials:

4-((4-fluorophenyl)ethynyl)-4-hydroxycyclohexa-2,5-dienone

1-ethynyl-4-fluorobenzene

p-benzoquinone

Downstream raw materials:

(E)-4-<2-(4-fluorophenyl)ethenyl>phenol

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