2-Propynoic acid, 3-phenyl-, phenylmethyl ester

Base Information

• Chemical Name: 2-Propynoic acid, 3-phenyl-, phenylmethyl ester
• CAS No.: 63888-21-1
• Molecular Formula: C16H12O2
• Molecular Weight: 236.27
• DSSTox Substance ID: DTXSID90456971
• Nikkaji Number: J276.773B
• Wikidata: Q82279623
• Mol file: 63888-21-1.mol

Synonyms:2-Propynoic acid, 3-phenyl-, phenylmethyl ester;benzyl phenylpropiolate;63888-21-1;SCHEMBL9679306;Phenylpropiolic acid benzyl ester;DTXSID90456971

Chemical Property of 2-Propynoic acid, 3-phenyl-, phenylmethyl ester

Chemical Property:

• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 236.083729621
• Heavy Atom Count: 18
• Complexity: 322

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Propynoic acid, 3-phenyl-, phenylmethyl ester

There total 13 articles about 2-Propynoic acid, 3-phenyl-, phenylmethyl ester 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%

benzyl chloride (100-44-7) + phenylpropyolic acid (637-44-5) → benzyl 3-phenyl-2-propynoate (63888-21-1)

Guidance literature:

With copper(l) iodide; caesium carbonate; acetonitrile; at 60 ℃; for 24h; Reagent/catalyst; Temperature;

DOI:10.1007/s10562-015-1690-5

Reference yield: 99.0%

benzyl bromide (100-39-0) + phenylpropyolic acid (637-44-5) → benzyl 3-phenyl-2-propynoate (63888-21-1)

Guidance literature:

With potassium fluoride; tetra(n-butyl)ammonium hydrogensulfate; In tetrahydrofuran; at 20 ℃; for 3h;

DOI:10.1016/S0040-4039(01)02035-4

Reference yield: 97.0%

carbon dioxide (124-38-9,18923-20-1) + benzyl bromide (100-39-0) + phenylacetylene (536-74-3) → benzyl 3-phenyl-2-propynoate (63888-21-1)

Guidance literature:

carbon dioxide; phenylacetylene; With caesium carbonate; In dimethyl sulfoxide; at 60 ℃; for 24h; Sealed tube; Inert atmosphere;

benzyl bromide; In dimethyl sulfoxide; at 60 ℃; for 24h;

upstream raw materials:

phenylpropyolic acid

benzyl alcohol

carbon dioxide

benzyl bromide

Downstream raw materials:

(E)-cinnamic acid benzyl ester

3,5-Diphenyl-isoxazole-4-carboxylic acid benzyl ester

3,4-diphenyl-isoxazole-5-carboxylic acid

3,5-diphenyl-isoxazole-4-carboxylic acid