Benzene, 1-(1-methylethenyl)-3-nitro-

Base Information

• Chemical Name: Benzene, 1-(1-methylethenyl)-3-nitro-
• CAS No.: 64416-49-5
• Molecular Formula: C9H9NO2
• Molecular Weight: 163.176
• DSSTox Substance ID: DTXSID60424102
• Nikkaji Number: J587.256A
• Mol file: 64416-49-5.mol

Synonyms:Benzene, 1-(1-methylethenyl)-3-nitro-;64416-49-5;3-(NO2)C6H4C(CH3)=CH2;alpha-Methyl-3-nitrostyrene;SCHEMBL9452381;3-(1-methylethenyl)nitrobenzene;DTXSID60424102;WMTKDRPCKOBHGI-UHFFFAOYSA-N;Benzene,1-(1-methylethenyl)-3-nitro-

Chemical Property of Benzene, 1-(1-methylethenyl)-3-nitro-

Chemical Property:

• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 163.063328530
• Heavy Atom Count: 12
• Complexity: 195

Purity/Quality:

99% ，98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Benzene, 1-(1-methylethenyl)-3-nitro-

There total 7 articles about Benzene, 1-(1-methylethenyl)-3-nitro- 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: 84.0%

m-iodonitrobenzene (645-00-1) + 1-Methyl-1-(1'-methylethenyl)silacyclobutane (288321-56-2) → 3-(1-methylethenyl)nitrobenzene (64416-49-5)

Guidance literature:

With tetrabutyl ammonium fluoride; bis(dibenzylideneacetone)-palladium⁽⁰⁾; In tetrahydrofuran; at 20 ℃; for 1h;

DOI:10.1055/s-2000-6292

Reference yield: 81.0%

3-Nitroacetophenone (121-89-1) + diazomethyl-trimethyl-silane (18107-18-1) → 3-(1-methylethenyl)nitrobenzene (64416-49-5)

Guidance literature:

With (iPr)CuCl; triphenylphosphine; isopropyl alcohol; In tetrahydrofuran; diethyl ether; at 60 ℃; for 16h;

DOI:10.1021/jo061781a

Reference yield: 60.0%

Methyltriphenylphosphonium bromide (1779-49-3) + 3-Nitroacetophenone (121-89-1) → 3-(1-methylethenyl)nitrobenzene (64416-49-5)

Guidance literature:

With potassium tert-butylate; In tetrahydrofuran; at -10 - 20 ℃;

upstream raw materials:

3-isopropylnitrobenzene

1-(α-chloro-isopropyl)-3-nitro-benzene

methanesulfonyl chloride

3-Nitroacetophenone

Downstream raw materials:

3-(prop-1-en-2-yl)aniline

2-Methyl-2-(3-nitrophenyl)oxirane

C₁₀H₁₁NO₂

meta-iso-propyl aniline