Phenol, 3-(phenylethynyl)-

Base Information

• Chemical Name: Phenol, 3-(phenylethynyl)-
• CAS No.: 111731-38-5
• Molecular Formula: C14H10O
• Molecular Weight: 194.233
• DSSTox Substance ID: DTXSID00557387
• Nikkaji Number: J660.915E
• Wikidata: Q82439256
• Mol file: 111731-38-5.mol

Synonyms:3-(phenylethynyl)phenol;111731-38-5;3-(2-PHENYLETHYNYL)PHENOL;3-hydroxytolane;3-hydroxydiphenylacetylene;SCHEMBL722068;DTXSID00557387;ONMWLTAZXNKXQX-UHFFFAOYSA-N

Chemical Property of Phenol, 3-(phenylethynyl)-

Chemical Property:

• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 194.073164938
• Heavy Atom Count: 15
• Complexity: 251

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Phenol, 3-(phenylethynyl)-

There total 8 articles about Phenol, 3-(phenylethynyl)- 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%

3-Iodophenol (626-02-8) + phenylacetylene (536-74-3) → 1-phenyl-2-(m-hydroxyphenyl)acetylene (111731-38-5)

Guidance literature:

With potassium carbonate; copper(l) chloride; In methanol; acetonitrile; at 25 - 30 ℃; for 8h; Inert atmosphere; Irradiation;

DOI:10.1002/adsc.201200683

Reference yield: 87.0%

sodium benzenesulfonate (873-55-2) + 3-[2-(trimethylsilylethynyl)]phenol (388061-72-1) → 1-phenyl-2-(m-hydroxyphenyl)acetylene (111731-38-5)

Guidance literature:

With palladium dichloride; In dimethyl sulfoxide; at 110 ℃; for 8h; chemoselective reaction;

DOI:10.1002/adsc.201300945

Reference yield: 86.0%

3-hydroxy phenylacetylene (10401-11-3) + sodium benzenesulfonate (873-55-2) → 1-phenyl-2-(m-hydroxyphenyl)acetylene (111731-38-5)

Guidance literature:

With palladium dichloride; In dimethyl sulfoxide; at 110 ℃; for 8h; chemoselective reaction;

DOI:10.1002/adsc.201300945

upstream raw materials:

3-Iodophenol

phenylacetylene

2-Iodophenol

3-hydroxy phenylacetylene

Downstream raw materials:

1-phenyl-2-m-(tert-butyldimethylsiloxy)phenylacetylene

C₂₀H₁₄N₂O

(E)-3-hydroxystilbene

(1-(3-hydroxyphenyl)-2-phenylethane-1,2-dione)