2-Bromo-4-nitrotoluene

Base Information

• Chemical Name: 2-Bromo-4-nitrotoluene
• CAS No.: 7745-93-9
• Molecular Formula: C7H6BrNO2
• Molecular Weight: 216.034
• Hs Code.: 29049090
• European Community (EC) Number: 231-809-9
• NSC Number: 402166
• DSSTox Substance ID: DTXSID20228163
• Nikkaji Number: J208.129F
• Wikidata: Q72448807
• Mol file: 7745-93-9.mol

Synonyms:2-Bromo-4-nitrotoluene;7745-93-9;2-Bromo-1-methyl-4-nitrobenzene;Benzene, 2-bromo-1-methyl-4-nitro-;MFCD00007195;Toluene, 2-bromo-4-nitro-;1-Bromo-2-methyl-5-nitrobenzene;EINECS 231-809-9;3-Bromo-4-methylnitrobenzene;3-bromo-4-methyl nitrobenzene;2-bromo-1-methyl-4-nitro-benzene;NSC402166;2-Bromo-4nitrotoluene;2-Bromo4-nitrotoluene;2-Brom-4-nitrotoluol;2-Bromo-4-nirotoluene;2-bromo-4-nitro-toluene;4-nitro-2-bromo toluene;2-Bromo-4-Nitro Toluene;SCHEMBL113519;2-Bromo-4-nitrotoluene, 98%;XFZFJQHXWJIBQV-UHFFFAOYSA-;3-bromo-4-methyl-1-nitrobenzene;DTXSID20228163;AMY11603;BCP26582;2-Bromo-1-methyl-4-nitrobenzene #;BR1352;STL069545;AKOS000121030;CS-W009519;NSC 402166;NSC-402166;AC-25924;AS-14220;SY007277;A9802;B1262;FT-0611469;FT-0652934;EN300-21698;D70928;AE-641/04636041;W-104315

Chemical Property of 2-Bromo-4-nitrotoluene

Chemical Property:

• Appearance/Colour: light yellow to yellow crystalline powder
• Vapor Pressure: 0.00644mmHg at 25°C
• Melting Point: 76-77 °C(lit.)
• Refractive Index: 1.592
• Boiling Point: 280.4 °C at 760 mmHg
• Flash Point: 123.4 °C
• PSA: 45.82000
• Density: 1.615 g/cm³
• LogP: 3.18890
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: soluble in Ether
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 214.95819
• Heavy Atom Count: 11
• Complexity: 157

Purity/Quality:

99% ^*data from raw suppliers

2-Bromo-4-nitrotoluene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,Xi
• Hazard Codes: Xn,Xi
• Statements: 22-36/37/38-20/21/22
• Safety Statements: 36/37/39-26-22-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 2-Bromo-4-nitrotoluene

There total 21 articles about 2-Bromo-4-nitrotoluene 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%

1-methyl-4-nitrobenzene (99-99-0) → 2-bromo-4-nitrotoluene (7745-93-9)

Guidance literature:

With bromine fluoride; In ethanol; chloroform; at -40 ℃; for 1h;

DOI:10.1021/jo00258a030

Reference yield: 92.0%

4-methylaniline hydrobromide (67614-05-5) → 2-bromo-4-nitrotoluene (7745-93-9) + 3-bromo-4-nitrotoluene (40385-54-4)

Guidance literature:

With 3,3-dimethyldioxirane; In acetone; at 20 ℃;

Reference yield: 43.0%

2-methylphenyl bromide (95-46-5) → 2-bromo-5-nitrotoluene (7149-70-4) + 2-bromo-4-nitrotoluene (7745-93-9) + 2-bromo-3-nitrotoluene (41085-43-2) + 2-bromo-6-nitrotoluene (55289-35-5)

Guidance literature:

With Iron(III) nitrate nonahydrate; phosphorus pentoxide; In neat (no solvent); at 20 ℃; for 6h; Milling; Green chemistry;

DOI:10.1016/j.tetlet.2021.153087

upstream raw materials:

1-methyl-4-nitrobenzene

4-nitrotoluene-2-sulfonic acid

4-bromo-5-methyl-2-nitrophenylamine

2-methyl-5-nitroaniline

Downstream raw materials:

2-bromo-1-(bromomethyl)-4-nitrobenzene

3-bromo-4-methylaniline

acetic acid acetoxy-(2-bromo-4-nitro-phenyl)-methyl ester

N-(3-bromo-4-methyl-phenyl)acetamide

Refernces

• 1、 Wu, Jian-Wei,Zhang, Pu,Guo, Zhi-Xin. "Nitration of deactivated aromatic compounds via mechanochemical reaction". supporting information. . Retrieved 2021/05/05.
• 2、 Manchanda, Priyanka,Parshad, Badri,Kumar, Amit,Tiwari, Rakesh K.,Shirazi, Amir N.,Parang, Keykavous,Sharma, Sunil K.. "Design, Synthesis, and Evaluation of the Kinase Inhibition Potential of Pyridylpyrimidinylaminophenyl Derivatives". . . Retrieved 2017/04/11.