2-Nitropropan-2-ylbenzene

Base Information

• Chemical Name: 2-Nitropropan-2-ylbenzene
• CAS No.: 3457-58-7
• Molecular Formula: C9H11NO2
• Molecular Weight: 165.192
• DSSTox Substance ID: DTXSID20394094
• Nikkaji Number: J684.506A
• Mol file: 3457-58-7.mol

Synonyms:2-nitropropan-2-ylbenzene;3457-58-7;(1-methyl-1-nitro-ethyl)-benzene;alpha-Nitrocumene;Phenyldimethylnitromethan;SCHEMBL1170985;(1-methyl-1-nitroethyl)benzene;(1-methyl-1-nitro-ethyl)benzene;DTXSID20394094;TVVMCHGYOZAXES-UHFFFAOYSA-N;AKOS024324756;A812633

Chemical Property of 2-Nitropropan-2-ylbenzene

Chemical Property:

• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 165.078978594
• Heavy Atom Count: 12
• Complexity: 166

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 2-Nitropropan-2-ylbenzene

There total 27 articles about 2-Nitropropan-2-ylbenzene 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: 89.0%

2-nitropropane (79-46-9) + tetraphenylbismuth 4-methylbenzenesulfonate (83566-44-3) → 2-nitro-2-phenylpropane (3457-58-7)

Guidance literature:

With 1,1-Diphenylethylene; N,N,N′,N′-tetramethyl-N″-tert-butylguanidine; In tetrahydrofuran; 10 min, r.t; 2 h, 40 degC;

Reference yield: 86.0%

2-nitropropane (79-46-9) + triphenyl bismuth (2+); dichloride (507233-69-4,594-30-9,28719-54-2) → 2-nitro-2-phenylpropane (3457-58-7)

Guidance literature:

With 1,1-Diphenylethylene; N,N,N′,N′-tetramethyl-N″-tert-butylguanidine; In tetrahydrofuran; stirring mixt. for 10 min under Ar at room temp., stirring for 2 h; addn. of aq. HCl, distn., t.l.c.;

Reference yield: 80.0%

2-nitropropane (79-46-9) + triphenylbismuth carbonate (47252-14-2) → 2-nitro-2-phenylpropane (3457-58-7)

Guidance literature:

With potassium hydride; oil; In tetrahydrofuran; for 3h; Heating;

upstream raw materials:

Isopropylbenzene

n-Butyl nitrite

2-phenyl-2-propylamine

2-nitropropane

Downstream raw materials:

acetophenone

4-methyl-4-phenylpent-1ene

Isopropylbenzene

dicumene

Refernces

• 1、 -. "NITRATED HYDROCARBONS, DERIVATIVES, AND PROCESSES FOR THEIR MANUFACTURE". Page/Page column 30-31; 33. . Retrieved 2009/12/02.
• 2、 Sheradsky, Tuvia,Yusupova, Larissa. "Intramolecular Nucleophilic Substitution on Nitrogen A New Heterocyclic Synthesis". . p. 7701 - 7704. Retrieved 2007/10/02.