1-Nitro-3-(phenylethynyl)benzene

Base Information

• Chemical Name: 1-Nitro-3-(phenylethynyl)benzene
• CAS No.: 29338-47-4
• Molecular Formula: C14H9NO2
• Molecular Weight: 223.231
• DSSTox Substance ID: DTXSID30355419
• Nikkaji Number: J654.870I
• Wikidata: Q82134315
• Mol file: 29338-47-4.mol

Synonyms:1-nitro-3-(phenylethynyl)benzene;29338-47-4;Benzene, 1-nitro-3-(2-phenylethynyl)-;1-nitro-3-(2-phenylethynyl)benzene;STK331085;3-nitro-diphenylacetylene;3-phenylethynylnitrobenzene;phenyl-3-nitrophenylacetylene;SCHEMBL9124019;DTXSID30355419;WIDIJEWZZQPARQ-UHFFFAOYSA-N;AKOS000583354;NCGC00343141-01;AS-63264;CS-0333328;AB01332954-02

Chemical Property of 1-Nitro-3-(phenylethynyl)benzene

Chemical Property:

• PSA: 45.82000
• LogP: 3.51780
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 223.063328530
• Heavy Atom Count: 17
• Complexity: 327

Purity/Quality:

99% ^*data from raw suppliers

1-NITRO-3-(2-PHENYLETHYNYL)-BENZENE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-Nitro-3-(phenylethynyl)benzene

There total 38 articles about 1-Nitro-3-(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: 100.0%

m-iodonitrobenzene (645-00-1) + phenylacetylene (536-74-3) → 1-(3-nitrophenyl)-2-phenylacetylene (29338-47-4)

Guidance literature:

With potassium hydroxide; In N,N-dimethyl-formamide; at 135 ℃; for 2h; Inert atmosphere;

DOI:10.1002/aoc.3992

Reference yield: 100.0%

copper(I) phenylacetylenide (13146-23-1) + m-iodonitrobenzene (645-00-1) → 1-(3-nitrophenyl)-2-phenylacetylene (29338-47-4)

Guidance literature:

With sodium iodide; bis-triphenylphosphine-palladium(II) chloride; In water; acetone; at 20 ℃; for 1h;

DOI:10.1007/BF00702411

Reference yield: 98.0%

m-iodonitrobenzene (645-00-1) + phenylacetylene (536-74-3) → 1-(3-nitrophenyl)-2-phenylacetylene (29338-47-4)

Guidance literature:

With pyridine; In neat (no solvent); at 20 ℃; for 3h;

DOI:10.1016/j.tetlet.2012.08.065

upstream raw materials:

diethyl diazomethylphosphonate

3-nitrobenzophenone

copper(I) phenylacetylenide

m-iodonitrobenzene

Downstream raw materials:

2-(3-nitrophenyl)-1-phenylethan-1-one

C₁₆H₁₄N₄O₃