Ethynyl(4-bromophenyl) ketone

Base Information

• Chemical Name: Ethynyl(4-bromophenyl) ketone
• CAS No.: 54012-24-7
• Molecular Formula: C9H5BrO
• Molecular Weight: 209.042
• DSSTox Substance ID: DTXSID001302629
• Nikkaji Number: J840.771A
• Mol file: 54012-24-7.mol

Synonyms:54012-24-7;1-(4-bromophenyl)prop-2-yn-1-one;2-Propyn-1-one, 1-(4-bromophenyl)-;Ethynyl(4-bromophenyl) ketone;SCHEMBL18104822;DTXSID001302629;1-(4-Bromophenyl)-2-propyn-1-one;AKOS014915443;CS-0527611

Chemical Property of Ethynyl(4-bromophenyl) ketone

Chemical Property:

• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 207.95238
• Heavy Atom Count: 11
• Complexity: 193

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of Ethynyl(4-bromophenyl) ketone

There total 4 articles about Ethynyl(4-bromophenyl) ketone 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: 86.0%

1-(4-bromophenyl)-2-propyn-1-ol (85020-75-3) → 1-(4-bromophenyl)-2-propyn-1-one (54012-24-7)

Guidance literature:

With chromium(VI) oxide; sulfuric acid; In water; acetone; at 0 - 20 ℃; for 2h;

Reference yield:

4-bromo-benzaldehyde (1122-91-4) → 1-(4-bromophenyl)-2-propyn-1-one (54012-24-7)

Guidance literature:

Multi-step reaction with 2 steps

1: tetrahydrofuran / 0 - 20 °C

2: 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione / dimethyl sulfoxide / 5 h

With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione; In tetrahydrofuran; dimethyl sulfoxide;

DOI:10.1016/j.tet.2011.08.069

Reference yield:

4-bromo-benzaldehyde (1122-91-4) → 1-(4-bromophenyl)-2-propyn-1-one (54012-24-7)

Guidance literature:

Multi-step reaction with 2 steps

1: diethyl ether / 0 °C

2: MnO₂ / CH₂Cl₂ / 20 °C

With manganese(IV) oxide; In diethyl ether; dichloromethane;

DOI:10.1021/ol070674f

upstream raw materials:

1-(4-bromophenyl)-2-propyn-1-ol

4-bromo-benzaldehyde

1-(4-bromophenyl)-3-(trimethylsilyl)prop-2-yn-1-ol

Downstream raw materials:

C₂₆H₂₆BrNO₃S

C₂₅H₂₃BrClNO₃S

N-((E)-3-(4-bromophenyl)-3-oxoprop-1-enyl)-1-methyl-N-phenyl-1H-imidazole-2-carboxamide

C₂₆H₂₁BrN₂O₂