1-Nitro-4-(prop-1-yn-1-yl)benzene

Base Information

• Chemical Name: 1-Nitro-4-(prop-1-yn-1-yl)benzene
• CAS No.: 28289-83-0
• Molecular Formula: C9H7 N O2
• Molecular Weight: 161.16
• Hs Code.: 2904209090
• DSSTox Substance ID: DTXSID50461864
• Nikkaji Number: J146.407H
• Wikidata: Q82286308
• Mol file: 28289-83-0.mol

Synonyms:1-nitro-4-prop-1-ynylbenzene;28289-83-0;1-Nitro-4-(prop-1-yn-1-yl)benzene;SCHEMBL9843191;DTXSID50461864;Benzene, 1-nitro-4-(1-propynyl)- (8CI,9CI)

Chemical Property of 1-Nitro-4-(prop-1-yn-1-yl)benzene

Chemical Property:

• PSA: 45.82000
• LogP: 2.48940
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 161.047678466
• Heavy Atom Count: 12
• Complexity: 222

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC#CC1=CC=C(C=C1)[N+](=O)[O-]

Technology Process of 1-Nitro-4-(prop-1-yn-1-yl)benzene

There total 22 articles about 1-Nitro-4-(prop-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: 99.0%

p-nitrobenzene iodide (636-98-6) + 2-Butynoic acid (590-93-2) → 1-nitro-4-(prop-1-yn-1-yl)benzene (28289-83-0)

Guidance literature:

With copper(l) iodide; palladium diacetate; triethylamine; triphenylphosphine; In N,N-dimethyl-formamide; at 50 ℃; for 2h; Inert atmosphere; Microwave irradiation;

DOI:10.1016/j.tetlet.2016.06.073

Reference yield: 90.0%

1-(3-chloroprop-1-ynyl)-4-nitrobenzene (41412-79-7) → 1-nitro-4-(prop-1-yn-1-yl)benzene (28289-83-0)

Guidance literature:

With Tetrakis(dimethylamino)ethylen; at -20 - 20 ℃; for 3h;

DOI:10.3390/molecules18021540

Reference yield: 88.0%

1-cyano-1-(4-nitrophenyl)ethyl diethyl phosphate (1469462-85-8) → 1-nitro-4-(prop-1-yn-1-yl)benzene (28289-83-0)

Guidance literature:

With trimethylsilylazide;

DOI:10.1021/acs.joc.7b00346

upstream raw materials:

2-chloro-1-(4-nitro-phenyl)-propene

sodium ethanolate

p-nitrobenzene iodide

copper(I) metylacetylenide

Downstream raw materials:

dimethylacetylene

1,2-bis(4-nitrophenyl)acetylene

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