Propan-2-yl 2-(phenylethynyl)benzoate

Base Information

• Chemical Name: Propan-2-yl 2-(phenylethynyl)benzoate
• CAS No.: 88180-65-8
• Molecular Formula: C18H16O2
• Molecular Weight: 264.324
• DSSTox Substance ID: DTXSID60571387
• Nikkaji Number: J866.888D
• Wikidata: Q82459463
• Mol file: 88180-65-8.mol

Synonyms:88180-65-8;Propan-2-yl 2-(phenylethynyl)benzoate;DTXSID60571387;isopropyl 2-(phenylethynyl)benzoate

Chemical Property of Propan-2-yl 2-(phenylethynyl)benzoate

Chemical Property:

• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 264.115029749
• Heavy Atom Count: 20
• Complexity: 379

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Propan-2-yl 2-(phenylethynyl)benzoate

There total 4 articles about Propan-2-yl 2-(phenylethynyl)benzoate 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: 99.0%

phenylacetylene (536-74-3) + 2-iodobenzoic acid isopropyl ester (79780-05-5) → isopropyl 2-(2-phenylethynyl)benzoate (88180-65-8)

Guidance literature:

With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine; at 20 ℃; for 11h; Inert atmosphere;

DOI:10.1021/acs.joc.9b02793

Reference yield: 45.0%

2-(phenylethynyl)benzonitrile (32183-76-9) + isopropyl alcohol (67-63-0,8013-70-5) → 3-phenyl-2H-isoquinolin-1-one (7115-13-1) + 1-isopropoxy-3-phenylisoquinoline (1260150-22-8) + isopropyl 2-(2-phenylethynyl)benzoate (88180-65-8)

Guidance literature:

With hydrido(dimethylphosphinous acid-κP)[hydrogen bis(dimethylphosphinito-κP)]platinum(II); at 82 ℃; for 16h; regioselective reaction;

DOI:10.1016/j.tetlet.2010.09.136

Reference yield:

2-(2'-phenylethynyl)benzoic acid (1084-95-3) + isopropyl alcohol (67-63-0,8013-70-5) → isopropyl 2-(2-phenylethynyl)benzoate (88180-65-8)

Guidance literature:

With dmap; dicyclohexyl-carbodiimide; In dichloromethane; at 0 - 20 ℃;

DOI:10.1021/ol0364024

upstream raw materials:

2-(2'-phenylethynyl)benzoic acid

isopropyl alcohol

2-(phenylethynyl)benzonitrile

phenylacetylene

Downstream raw materials:

4-chloro-3-phenyl-1H-isochromen-1-one

1-oxo-3-phenyl-1H-isochromene-4-carbonitrile

3-phenyl-isocoumarin

4-Bromo-3-phenyl-1H-benzo-2-pyran-1-one