1,3,5-Trinitro-2-(2-phenylethynyl)benzene

Base Information

• Chemical Name: 1,3,5-Trinitro-2-(2-phenylethynyl)benzene
• CAS No.: 13141-41-8
• Molecular Formula: C14H7N3O6
• Molecular Weight: 313.226
• DSSTox Substance ID: DTXSID301269090

Synonyms:1,3,5-Trinitro-2-(2-phenylethynyl)benzene;SCHEMBL26612301;DTXSID301269090;13141-41-8

Chemical Property of 1,3,5-Trinitro-2-(2-phenylethynyl)benzene

Chemical Property:

• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 313.03348495
• Heavy Atom Count: 23
• Complexity: 519

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C#CC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

Technology Process of 1,3,5-Trinitro-2-(2-phenylethynyl)benzene

There total 3 articles about 1,3,5-Trinitro-2-(2-phenylethynyl)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: 85.0%

picryl iodide (4436-27-5) + 1-(trimethylstannyl)-2-phenylethyne (1199-95-7) → 2,4,6-trinitrophenyl(phenyl)acetylene (13141-41-8)

Guidance literature:

iodophenylbis(triphenylphosphine)palladium; In 1,2-dichloro-ethane; at 120 - 130 ℃; for 1.5h;

Reference yield:

copper(I) phenylacetylenide (13146-23-1) + 2,4,6-trinitrochlorobenzene (88-88-0) → 2,4,6-trinitrophenyl(phenyl)acetylene (13141-41-8)

Guidance literature:

In N,N-dimethyl-formamide;

DOI:10.1021/jo01350a045

Reference yield:

→ 2,4,6-trinitrophenyl(phenyl)acetylene (13141-41-8)

Guidance literature:

1,3,5-Trinitrobenzol, Phenylethinyl-Kupfer;

upstream raw materials:

picryl iodide

1-(trimethylstannyl)-2-phenylethyne

copper(I) phenylacetylenide

2,4,6-trinitrochlorobenzene

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