Benzoic acid, 4-bromo-, 2-propynyl ester

Base Information

• Chemical Name: Benzoic acid, 4-bromo-, 2-propynyl ester
• CAS No.: 79318-19-7
• Molecular Formula: C10H7BrO2
• Molecular Weight: 239.068
• DSSTox Substance ID: DTXSID80467516
• Nikkaji Number: J2.244.335F
• Wikidata: Q82294487
• Mol file: 79318-19-7.mol

Synonyms:Benzoic acid, 4-bromo-, 2-propynyl ester;79318-19-7;propargyl p-bromobenzoate;DTXSID80467516

Chemical Property of Benzoic acid, 4-bromo-, 2-propynyl ester

Chemical Property:

• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 237.96294
• Heavy Atom Count: 13
• Complexity: 220

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C#CCOC(=O)C1=CC=C(C=C1)Br

Technology Process of Benzoic acid, 4-bromo-, 2-propynyl ester

There total 4 articles about Benzoic acid, 4-bromo-, 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: 85.0%

4-bromo-benzaldehyde (1122-91-4) + propargyl bromide (106-96-7) → prop-2-yn-1-yl 4-bromobenzoate (79318-19-7)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazolium chloride; In tetrahydrofuran; toluene; at 32 - 35 ℃; for 6h;

DOI:10.1002/asia.201300138

Reference yield: 85.0%

propargyl alcohol (107-19-7) + 4-bromo-benzaldehyde (1122-91-4) → prop-2-yn-1-yl 4-bromobenzoate (79318-19-7)

Guidance literature:

With potassium hydroxide; 2-hydroxy-2-methylpropanenitrile; In acetonitrile; at 25 ℃; for 3h;

DOI:10.1016/j.tetlet.2005.09.173

Reference yield: 60.0%

4-Bromobenzoic acid (586-76-5) + propargyl alcohol (107-19-7) → prop-2-yn-1-yl 4-bromobenzoate (79318-19-7)

Guidance literature:

With trichlorophosphate; at 60 - 80 ℃; for 0.5h;

DOI:10.1134/S1070428010030036

upstream raw materials:

propargyl alcohol

4-bromo-benzaldehyde

4-Bromobenzoic acid

propargyl bromide

Downstream raw materials:

4-Bromo-benzoic acid 4-dihexylamino-but-2-ynyl ester

4-Bromo-benzoic acid 4-dioctylamino-but-2-ynyl ester

4-Bromo-benzoic acid 4-dibutylamino-but-2-ynyl ester

4-Bromo-benzoic acid 4-dimethylamino-but-2-ynyl ester