1-Butyl-4-nitrobenzene

Base Information

• Chemical Name: 1-Butyl-4-nitrobenzene
• CAS No.: 20651-75-6
• Molecular Formula: C10H13NO2
• Molecular Weight: 179.219
• Hs Code.: 2904209090
• European Community (EC) Number: 243-941-4
• DSSTox Substance ID: DTXSID00174694
• Nikkaji Number: J280.634G
• Wikidata: Q83044801
• Mol file: 20651-75-6.mol

Synonyms:1-Butyl-4-nitrobenzene;20651-75-6;Benzene, 1-butyl-4-nitro-;EINECS 243-941-4;p-Nitrobutylbenzene;1-Nitro-4-butylbenzene;1-butyl-4-nitro-benzene;SCHEMBL4737258;DTXSID00174694;MFCD00130030;AS-58482;AM20030316;B3092;CS-0320715;FT-0723691;T70544

Chemical Property of 1-Butyl-4-nitrobenzene

Chemical Property:

• Vapor Pressure: 0.007mmHg at 25°C
• Melting Point: 1°C (estimate)
• Refractive Index: 1.5300-1.5340
• Boiling Point: 279°Cat760mmHg
• Flash Point: 119°C
• PSA: 45.82000
• Density: 1.072g/cm³
• LogP: 3.46060
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 179.094628657
• Heavy Atom Count: 13
• Complexity: 157

Purity/Quality:

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

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC1=CC=C(C=C1)[N+](=O)[O-]

Technology Process of 1-Butyl-4-nitrobenzene

There total 25 articles about 1-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: 98.0%

4-n-butylchlorobenzene (15499-27-1) → 1-butyl-4-nitro-benzene (20651-75-6)

Guidance literature:

With Tris(3,6-dioxaheptyl)amine; sodium nitrite; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; t-BuBrettPhos; In tert-butyl alcohol; at 110 ℃; for 24h; Inert atmosphere;

Reference yield: 85.0%

4-nitrobenzenediazonium o-benzenedisulfonimide + tributyl borane (122-56-5) → 1-butyl-4-nitro-benzene (20651-75-6)

Guidance literature:

Pd(Cl₂)dppf; In tetrahydrofuran; at 20 ℃; for 30h;

DOI:10.1055/s-2008-1032027

Reference yield: 84.0%

n-butylzinc chloride (42930-39-2) + 4-chlorobenzonitrile (100-00-5) → 1-butyl-4-nitro-benzene (20651-75-6)

Guidance literature:

tris(dibenzylideneacetone)dipalladium ⁽⁰⁾; tris[tert-butyl]phosphonium tetrafluoroborate; In tetrahydrofuran; at 175 ℃; for 0.166667h; microwave irradiation;

DOI:10.1039/b313887a

upstream raw materials:

1-butylbenzene

nitric acid

acetic acid

para-dinitrobenzene

Downstream raw materials:

4-Butylaniline

4-(2,5-dihydroxyphenyl)butane

8-quinolinol

6-methoxy quinoline

Refernces

• 1、 Eckert, Philip,Organ, Michael G.. "The Role of LiBr and ZnBr2 on the Cross-Coupling of Aryl Bromides with Bu2Zn or BuZnBr". supporting information. p. 15751 - 15754. Retrieved 2019/11/16.
• 2、 Nakao, Yoshiaki,Takeda, Masahide,Matsumoto, Takuya,Hiyama, Tamejiro. "Cross-coupling reactions through the intramolecular activation of Alkyl(triorgano)silanes". supporting information; scheme or table. p. 4447 - 4450. Retrieved 2010/08/19.