1-tert-Butyl-3-nitrobenzene

Base Information

• Chemical Name: 1-tert-Butyl-3-nitrobenzene
• CAS No.: 23132-52-7
• Molecular Formula: C10H13 N O2
• Molecular Weight: 179.219
• Hs Code.: 2904209090
• European Community (EC) Number: 245-443-2
• UNII: 7KY7G84T4L
• DSSTox Substance ID: DTXSID90177699
• Nikkaji Number: J318.409I
• Wikidata: Q72503818
• Mol file: 23132-52-7.mol

Synonyms:1-tert-Butyl-3-nitrobenzene;23132-52-7;1-(tert-Butyl)-3-nitrobenzene;3-tert-Butylnitrobenzene;Benzene, 1-(1,1-dimethylethyl)-3-nitro-;7KY7G84T4L;EINECS 245-443-2;1-(1,1-Dimethylethyl)-3-nitrobenzene;MFCD00086569;m-nitro-t-butylbenzene;UNII-7KY7G84T4L;SCHEMBL179286;DTXSID90177699;AKOS006272138;1-(TERT.-BUTYL)-3-NITROBENZENE;AS-64309;CS-0154914;FT-0638297;EN300-7394595;A816582;J-014997;1-(2,2,2-TRIFLUOROACETYL)-4-PIPERIDINECARBOXYLICACID

Chemical Property of 1-tert-Butyl-3-nitrobenzene

Chemical Property:

• Vapor Pressure: 0.0648mmHg at 25°C
• Melting Point: 2℃
• Refractive Index: 1.5300-1.5309 (589.3 nm 27℃)
• Boiling Point: 238.6°Cat760mmHg
• Flash Point: 87.8°C
• PSA: 45.82000
• Density: 1.067g/cm³
• LogP: 3.41550
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 179.094628657
• Heavy Atom Count: 13
• Complexity: 190

Purity/Quality:

98%min ^*data from raw suppliers

1-tert-Butyl-3-nitrobenzene 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-tert-Butyl-3-nitrobenzene

There total 13 articles about 1-tert-Butyl-3-nitrobenzene 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: 14.0%

tert-butylbenzene (253185-03-4,253185-04-5) → 1-tert-butyl-3-nitrobenzene (23132-52-7) + 1-tert-butyl-2-nitrobenzene (1886-57-3) + 4-tert-butylnitrobenzene (3282-56-2)

Guidance literature:

With trinitratooxovanadium(V); In dichloromethane; for 0.05h; Ambient temperature;

DOI:10.1039/a801771i

Reference yield: 11.0%

tert-butylbenzene (253185-03-4,253185-04-5) → 1-tert-butyl-3-nitrobenzene (23132-52-7) + 1-tert-butyl-2-nitrobenzene (1886-57-3) + 4-tert-butylnitrobenzene (3282-56-2) + 1-tert-butyl-2,4-dinitrobenzene (4160-54-7)

Guidance literature:

With trinitratooxovanadium(V); In dichloromethane; for 0.05h; Ambient temperature;

DOI:10.1039/a801771i

Reference yield: 6.0%

4-tert-Butylaniline (769-92-6) → tert-butylbenzene (253185-03-4,253185-04-5) + 1-tert-butyl-3-nitrobenzene (23132-52-7) + 4-tert-butylnitrobenzene (3282-56-2) + 4,4'-di-tert-butylbiphenyl (1625-91-8)

Guidance literature:

With n-Butyl nitrite; at 60 ℃; for 3h;

DOI:10.1002/recl.19951140703

upstream raw materials:

4-tert-butyl-2-nitroaniline

tert-butylbenzene

methyl nitrate

4-tert-Butylaniline

Downstream raw materials:

1-Benzenesulfonylmethyl-4-tert-butyl-2-nitro-benzene

3-tert-butylaniline

Refernces

• 1、 Ma, Xiao Ming,Li, Bin Dong,Lu, Ming,Lv, Chun Xu. "Rare earth metal triflates catalyzed electrophilic nitration using N 2O5". experimental part. p. 73 - 76. Retrieved 2012/03/26.
• 2、 Wang, Peng-Cheng,Lu, Ming. "Regioselectivity nitration of aromatics with N2O5 in PEG-based dicationic ionic liquid". supporting information; experimental part. p. 1452 - 1455. Retrieved 2011/05/16.