2-Propynal, 3-(4-chlorophenyl)-

Base Information

• Chemical Name: 2-Propynal, 3-(4-chlorophenyl)-
• CAS No.: 67228-76-6
• Molecular Formula: C9H5ClO
• Molecular Weight: 164.591
• DSSTox Substance ID: DTXSID90505837
• Nikkaji Number: J2.584.682F

Synonyms:67228-76-6;2-Propynal, 3-(4-chlorophenyl)-;SCHEMBL7648756;3-(4-Chlorophenyl)prop-2-ynal;DTXSID90505837

Chemical Property of 2-Propynal, 3-(4-chlorophenyl)-

Chemical Property:

• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 164.0028925
• Heavy Atom Count: 11
• Complexity: 190

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C#CC=O)Cl

Technology Process of 2-Propynal, 3-(4-chlorophenyl)-

There total 7 articles about 2-Propynal, 3-(4-chlorophenyl)- 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: 82.0%

3-(4-chlorophenyl)prop-2-yn-1-ol (37614-57-6) → 4-chlorophenylpropynal (67228-76-6)

Guidance literature:

3-(4-chlorophenyl)prop-2-yn-1-ol; With oxalyl dichloride; dimethyl sulfoxide; In dichloromethane; at -78 ℃; for 0.25h;

With triethylamine; In dichloromethane; at -78 - 20 ℃; for 0.833333h;

DOI:10.1002/adsc.201800305

Reference yield: 71.0%

1-chloro-4-(2,2-dibromovinyl)benzene (77295-59-1) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 4-chlorophenylpropynal (67228-76-6)

Guidance literature:

1-chloro-4-(2,2-dibromovinyl)benzene; With n-butyllithium; In tetrahydrofuran; hexane; at -40 ℃; for 0.25h;

N,N-dimethyl-formamide; In tetrahydrofuran; hexane; at -40 - 20 ℃; for 1h;

With sodium dihydrogenphosphate; In tetrahydrofuran; hexane; tert-butyl methyl ether; water;

DOI:10.1021/ol3022287 DOI:10.1021/ol3022287

Reference yield: 60.0%

4-n-chlorophenylacetylene (873-73-4) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 4-chlorophenylpropynal (67228-76-6)

Guidance literature:

With n-butyllithium; In tetrahydrofuran; hexane; at -40 - 20 ℃; for 0.5h; Inert atmosphere;

DOI:10.1039/d1cc03708k

upstream raw materials:

1-chloro-4-(2,2-dibromovinyl)benzene

N,N-dimethyl-formamide

3-(4-chlorophenyl)prop-2-yn-1-ol

4-chlorobenzaldehyde

Downstream raw materials:

C₁₇H₁₁ClO₂

N-[3-(4-chlorophenyl)prop-2-ynylidene]-P,P-diphenylphosphinamide

Fe[S₂C(COH)(ClC₆H₄)C]CO(P(OCH₃)3)2

benzyl 4-chlorocinnamate

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