1-tert-Butyl-4-nitrobenzene

Base Information

• Chemical Name: 1-tert-Butyl-4-nitrobenzene
• CAS No.: 3282-56-2
• Molecular Formula: C10H13NO2
• Molecular Weight: 179.219
• Hs Code.: 2904209090
• European Community (EC) Number: 221-922-1
• NSC Number: 43040
• DSSTox Substance ID: DTXSID00876025
• Nikkaji Number: J262.382J
• Wikidata: Q82857530
• Mol file: 3282-56-2.mol

Synonyms:1-tert-Butyl-4-nitrobenzene;3282-56-2;1-(tert-butyl)-4-nitrobenzene;4-t-Butylnitrobenzene;4-tert-Butylnitrobenzene;EINECS 221-922-1;Benzene, 1-(1,1-dimethylethyl)-4-nitro-;tert-butyl-4-nitrobenzene;NSC43040;p-t-Butylnitrobenzene;p-Nitro-t-butylbenzene;4-t-butyl nitrobenzene;SCHEMBL397351;DTXSID00876025;Benzene,1-dimethylethyl)-4-nitro-;MFCD00041253;NSC 43040;NSC-43040;AKOS015841389;1-(1,1-Dimethylethyl)-4-nitrobenzene;B2149;CS-0318095;FT-0608308;D88902;AE-848/00908009;3382-56-7

Chemical Property of 1-tert-Butyl-4-nitrobenzene

Chemical Property:

• Vapor Pressure: 0.0219mmHg at 25°C
• Melting Point: 1°C (estimate)
• Refractive Index: 1.5340
• Boiling Point: 258.6 °C at 760 mmHg
• Flash Point: 103.4 °C
• PSA: 45.82000
• Density: 1.067 g/cm³
• LogP: 3.41550
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 179.094628657
• Heavy Atom Count: 13
• Complexity: 182

Purity/Quality:

98%,99%, ^*data from raw suppliers

1-tert-Butyl-4-nitrobenzene ^*data from reagent suppliers

Safty Information:

• Safety Statements: 23-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 1-tert-Butyl-4-nitrobenzene

There total 50 articles about 1-tert-Butyl-4-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: 92.0%

(4-tert-butylbenzyl)cyclopropane (58249-45-9) → 4-tert-butylnitrobenzene (3282-56-2)

Guidance literature:

With nitric acid; In acetic anhydride; at -50 ℃; for 1h;

DOI:10.1023/A:1012434220010

Reference yield: 91.0%

1-tert-butyl-4-iodobenzene (35779-04-5) → 4-tert-butylnitrobenzene (3282-56-2)

Guidance literature:

With copper bronze; tetrabutylammonium nitrate; N,N`-dimethylethylenediamine; In N,N-dimethyl-formamide; at 100 ℃;

DOI:10.1016/j.tetlet.2005.05.033

Reference yield: 90.0%

4-tert-Butylaniline (769-92-6) → 4-tert-butylnitrobenzene (3282-56-2)

Guidance literature:

With dihydrogen peroxide; potassium carbonate; In water; acetonitrile; at 20 ℃;

DOI:10.1016/j.tetlet.2019.151076

upstream raw materials:

tert-butylbenzene

1,4-di-tert-butylbenzene

methyl nitrate

1,1-bis(4-t-butylphenyl)methane

Downstream raw materials:

4-(t-butyl)phenyl isocyanate

5-(tert-butyl)-2-nitroaniline

4-nitro-benzoic acid

(1,10-phenanthroline)Pd(C(O)N(p-tBu-C₆H₄)OC(O))

Refernces

• 1、 Wu, Cunluo,Bian, Qilong,Ding, Tao,Tang, Mingming,Zhang, Wenkai,Xu, Yuanqing,Liu, Baoying,Xu, Hao,Li, Hai-Bei,Fu, Hua. "Photoinduced Iron-Catalyzed ipso-Nitration of Aryl Halides via Single-Electron Transfer". . p. 9561 - 9568. Retrieved 2021/08/06.
• 2、 -. "NITRATION". Page/Page column 36; 41; 46; 64; 37. . Retrieved 2020/05/28.