(But-3-en-1-yn-1-yl)benzene

Base Information

• Chemical Name: (But-3-en-1-yn-1-yl)benzene
• CAS No.: 13633-26-6
• Molecular Formula: C10H8
• Molecular Weight: 128.174
• Hs Code.: 2902909090
• DSSTox Substance ID: DTXSID20451570
• Nikkaji Number: J709.491D
• Wikidata: Q82271649
• Mol file: 13633-26-6.mol

Synonyms:But-3-en-1-ynylbenzene;13633-26-6;(But-3-en-1-yn-1-yl)benzene;3-buten-1-ynylbenzene;Benzene, 3-buten-1-ynyl- (9CI);phenylbutenyne;but-3-en-1-ynyl-benzene;4-Phenyl-1-buten-3-yne;DTXSID20451570;AKOS034832636;BB 0305184

Chemical Property of (But-3-en-1-yn-1-yl)benzene

Chemical Property:

• Boiling Point: 96 °C(Press: 20 Torr)
• PSA: 0.00000
• Density: 0.948 g/cm3
• LogP: 2.22410
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 128.062600255
• Heavy Atom Count: 10
• Complexity: 159

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C=CC#CC1=CC=CC=C1

Technology Process of (But-3-en-1-yn-1-yl)benzene

There total 50 articles about (But-3-en-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: 95.0%

Vinyl bromide (593-60-2,25951-54-6) + phenylacetylene (536-74-3) → 4-phenylbut-1-en-3-yne (13633-26-6)

Guidance literature:

With copper(l) iodide; tetrakis(triphenylphosphine) palladium⁽⁰⁾; diethylamine; In tetrahydrofuran; at 0 - 20 ℃; Inert atmosphere;

DOI:10.1039/c2cc30777d

Reference yield: 94.0%

4-propargyl-2-phenyl-Δ2-1,3,4-oxadiazolin-5-one (74752-53-7) → 4-phenylbut-1-en-3-yne (13633-26-6)

Guidance literature:

at 700 ℃; under 0.005 Torr; Flash vacuum pyrolysis;

DOI:10.1021/jo01308a031

Reference yield: 89.0%

2,2-dibromostyrene (7436-90-0) + tri-n-butyl(vinyl)tin (7486-35-3) → 4-phenylbut-1-en-3-yne (13633-26-6)

Guidance literature:

With tris(dibenzylideneacetone)dipalladium ⁽⁰⁾; P(p-CH₃OC₆H₄)3; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 80 ℃; for 10h;

DOI:10.1021/jo991116k

upstream raw materials:

4-phenylbut-2-ynyl bromide

oxirane

phenylethynylmagnesium bromide

Phenylpropargyl aldehyde

Downstream raw materials:

1-(hexa-1,2-dienyl)benzene

(hepta-1,2-dien-1-yl)benzene

1,1-diphenyl-1,3-butadiene

(Z)-1,3-Diphenyl-1,3-butadiene