(3-Bromobut-1-yn-1-yl)benzene

Base Information

• Chemical Name: (3-Bromobut-1-yn-1-yl)benzene
• CAS No.: 27975-80-0
• Molecular Formula: C10H9Br
• Molecular Weight: 209.085
• DSSTox Substance ID: DTXSID30497621
• Nikkaji Number: J1.836.802A
• Mol file: 27975-80-0.mol

Synonyms:(3-Bromobut-1-yn-1-yl)benzene;27975-80-0;3-bromo-1-phenyl-1-butyne;DTXSID30497621

Chemical Property of (3-Bromobut-1-yn-1-yl)benzene

Chemical Property:

• PSA: 0.00000
• LogP: 2.82150
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 207.98876
• Heavy Atom Count: 11
• Complexity: 166

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C#CC1=CC=CC=C1)Br

Technology Process of (3-Bromobut-1-yn-1-yl)benzene

There total 10 articles about (3-Bromobut-1-yn-1-yl)benzene 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: 100.0%

4-phenyl-but-3-yn-2-ol (73922-81-3,81555-86-4,104597-03-7,5876-76-6) → (+/-)-3-bromo-1-phenyl-1-butyne (27975-80-0)

Guidance literature:

4-phenyl-but-3-yn-2-ol; With carbon tetrabromide; In dichloromethane; at 0 ℃; for 0.166667h;

With triphenylphosphine; In dichloromethane; at 0 - 20 ℃;

DOI:10.1021/jo200407b

Reference yield: 18.0%

4-phenylbut-3-yn-2-yl methanesulfonate (76651-94-0) → (+/-)-3-bromo-1-phenyl-1-butyne (27975-80-0) + (1-Bromo-buta-1,2-dienyl)-benzene

Guidance literature:

With CuBr₂Li; In tetrahydrofuran; at -60 ℃;

Reference yield:

4-phenylbut-3-yn-2-yl methanesulfonate (76651-94-0) → (+/-)-3-bromo-1-phenyl-1-butyne (27975-80-0)

Guidance literature:

With magnesium bromide; In diethyl ether; at 0 ℃; for 1h; Yield given;

DOI:10.1016/S0040-4020(01)87439-1

upstream raw materials:

4-phenyl-but-3-yn-2-ol

4-phenylbut-3-yn-2-yl methanesulfonate

iodobenzene

styrene

Downstream raw materials:

1-(2,4-Dimethyl-6-phenyl-hex-1-en-5-yne-3-sulfonyl)-4-methyl-benzene

3-Ethylmercapto-1-phenyl-but-1-in

(1-methyl-3-phenyl-prop-2-ynyl)-boronic acid dibutyl ester

diisopropyl 1-(4-phenyl-3-butyn-2-yl)hydrazine-1,2-dicarboxylate