1-Isobutyl-4-nitrobenzene

Base Information

• Chemical Name: 1-Isobutyl-4-nitrobenzene
• CAS No.: 10342-60-6
• Molecular Formula: C10H13 N O2
• Molecular Weight: 179.219
• Hs Code.: 2904209090
• European Community (EC) Number: 233-744-1
• UNII: P64U4AK7EC
• DSSTox Substance ID: DTXSID00145829
• Nikkaji Number: J236.778E
• Wikidata: Q83010486
• Mol file: 10342-60-6.mol

Synonyms:1-Isobutyl-4-nitrobenzene;10342-60-6;1-(2-methylpropyl)-4-nitrobenzene;EINECS 233-744-1;1-(2-Methylpropyl)-4-nitro-benzene;4-Isobutylnitrobenzene;P64U4AK7EC;MFCD00130032;Benzene,1-(2-methylpropyl)-4-nitro-;mononitro-isobutylbenzene;1-Nitro-4-isobutylbenzene;UNII-P64U4AK7EC;1-isobutyl-4-nitro-benzene;P-ISOBUTYLNITROBENZENE;4-NITROISOBUTYLBENZENE;SCHEMBL5715396;DTXSID00145829;AMY28226;AS-62298;SY250251;CS-0060040;W17026;A929000

Chemical Property of 1-Isobutyl-4-nitrobenzene

Chemical Property:

• Vapor Pressure: 0.0104mmHg at 25°C
• Melting Point: -34 °C
• Boiling Point: 272°Cat760mmHg
• Flash Point: 113.7°C
• PSA: 45.82000
• Density: 1.07g/cm³
• LogP: 3.31650
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 179.094628657
• Heavy Atom Count: 13
• Complexity: 166

Purity/Quality:

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC1=CC=C(C=C1)[N+](=O)[O-]

Technology Process of 1-Isobutyl-4-nitrobenzene

There total 10 articles about 1-Isobutyl-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: 84.0%

4-isobutyl-phenylboronic acid (153624-38-5) → 1-isobutyl-4-nitrobenzene (10342-60-6)

Guidance literature:

With 1,1,1,3',3',3'-hexafluoro-propanol; 2-nitrobenzo[d]isothiazol-3(2H)-one 1,1-dioxide; at 60 ℃; for 19h; Inert atmosphere; Schlenk technique;

DOI:10.1021/acs.orglett.0c00671

Reference yield: 58.0%

1-phenyl-2-methylpropane (538-93-2) → 1-isobutyl-4-nitrobenzene (10342-60-6)

Guidance literature:

With nitric acid; acetic anhydride; for 2h; Ambient temperature;

DOI:10.1016/0223-5234(92)90188-7

Reference yield:

1-phenyl-2-methylpropane (538-93-2) → 1-(2-methylpropyl)-2-nitrobenzene (19370-33-3) + 1-isobutyl-4-nitrobenzene (10342-60-6) + 3-Isobutyl-nitrobenzol

Guidance literature:

With nitric acid; In dichloromethane; for 24h; Product distribution; Mechanism; Ambient temperature; further monosubstituted benzenes; variuos conditions;

DOI:10.1021/jo9709763

upstream raw materials:

1-phenyl-2-methylpropane

p-(1-Chloro-2-methyl-propyl)-nitrobenzol

C₇H₉N₂^(1-)*Na⁽¹⁺⁾

sulfuric acid

Downstream raw materials:

4-(2-methylpropyl)benzonitrile

benzoic acid-(4-isobutyl-anilide)

N-<4-(2-methylpropyl)phenyl>acetamide

4-nitro-benzoic acid

Refernces

• 1、 Qian, Hua,Wang, Ya,Liu, Dabin,Lv, Chunxu. "Bismuth triflate catalyzed mononitration of aromatic compounds with N 2O5". . p. 509 - 512. Retrieved 2014/05/20.
• 2、 Strazzolini, Paolo,Giumanini, Angelo G.,Runcio, Antonio,Scuccato, Massimo. "Experiments on the Chaperon effect in the nitration of aromatics". . p. 952 - 958. Retrieved 2007/10/03.