Benzoic acid, 4-(2-propynyloxy)-, 2-propynyl ester

Base Information

• Chemical Name: Benzoic acid, 4-(2-propynyloxy)-, 2-propynyl ester
• CAS No.: 61747-71-5
• Molecular Formula: C13H10O3
• Molecular Weight: 214.221
• DSSTox Substance ID: DTXSID50445381
• Wikidata: Q82263756
• Mol file: 61747-71-5.mol

Synonyms:Benzoic acid, 4-(2-propynyloxy)-, 2-propynyl ester;61747-71-5;propargyl 4-propargyloxybenzoate;SCHEMBL11746611;DTXSID50445381;LPGCRUAGNZNMJG-UHFFFAOYSA-N

Chemical Property of Benzoic acid, 4-(2-propynyloxy)-, 2-propynyl ester

Chemical Property:

• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 214.062994177
• Heavy Atom Count: 16
• Complexity: 320

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C#CCOC1=CC=C(C=C1)C(=O)OCC#C

Technology Process of Benzoic acid, 4-(2-propynyloxy)-, 2-propynyl ester

There total 2 articles about Benzoic acid, 4-(2-propynyloxy)-, 2-propynyl 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: 92.0%

propargyl bromide (106-96-7) + 4-hydroxy-benzoic acid (99-96-7) → 2-propynyl 4-(2-propynyloxy)benzoate (61747-71-5)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; toluene; for 24h; Ambient temperature;

DOI:10.1021/jo952054a

Reference yield:

→ 2-propynyl 4-(2-propynyloxy)benzoate (61747-71-5)

Guidance literature:

4-Hydroxybenzoesaeure, Propargylchlorid;

Reference yield: 85.0%

2-propynyl 4-(2-propynyloxy)benzoate (61747-71-5) → [4-(prop-2-yn-1-yloxy)phenyl]methanol (34905-02-7)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; for 0.5h;

DOI:10.1021/jo952054a

upstream raw materials:

propargyl bromide

4-hydroxy-benzoic acid

Downstream raw materials:

[4-(prop-2-yn-1-yloxy)phenyl]methanol

1-(chloromethyl)-4-(2-propynyloxy)benzene

1-(bromomethyl)-4-(prop-2-yn-1-yloxy)benzene

Refernces

• 1、 -. "Alkynyl esters for controlling mites". . . Retrieved 2008/06/13.