1-Bromo-2-iodo-5-methyl-3-nitrobenzene

Base Information

• Chemical Name: 1-Bromo-2-iodo-5-methyl-3-nitrobenzene
• CAS No.: 500728-37-0
• Molecular Formula: C₇H₅BrINO₂
• Molecular Weight: 341.931
• NSC Number: 159233
• DSSTox Substance ID: DTXSID101282464

Synonyms:1-bromo-2-iodo-5-methyl-3-nitrobenzene;3-Bromo-4-iodo-5-nitrotoluene;500728-37-0;NSC159233;DTXSID101282464;AKOS025132020;AT32786;NSC-159233;CS-0190679

Chemical Property of 1-Bromo-2-iodo-5-methyl-3-nitrobenzene

Chemical Property:

• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 340.85484
• Heavy Atom Count: 12
• Complexity: 185

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-Bromo-2-iodo-5-methyl-3-nitrobenzene

There total 2 articles about 1-Bromo-2-iodo-5-methyl-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: 52.0%

2-bromo-4-methyl-6-nitroaniline (827-24-7) → 1-bromo-2-iodo-5-methyl-3-nitrobenzene (500728-37-0)

Guidance literature:

2-bromo-4-methyl-6-nitroaniline; With sulfuric acid; sodium nitrite; In water; at 0 - 20 ℃; for 1.25h; Inert atmosphere; Schlenk technique;

With potassium iodide; In water; at 70 ℃; for 1h; Inert atmosphere; Schlenk technique;

DOI:10.1002/ejic.201300473

Reference yield:

4-methyl-2-nitroaniline (89-62-3) → 1-bromo-2-iodo-5-methyl-3-nitrobenzene (500728-37-0)

Guidance literature:

Multi-step reaction with 2 steps

1.1: acetic acid; bromine / 2.5 h / 0 - 20 °C / Inert atmosphere; Schlenk technique; Heating

2.1: sulfuric acid; sodium nitrite / water / 1.25 h / 0 - 20 °C / Inert atmosphere; Schlenk technique

2.2: 1 h / 70 °C / Inert atmosphere; Schlenk technique

With sulfuric acid; bromine; acetic acid; sodium nitrite; In water; 2.1: |Sandmeyer Reaction / 2.2: |Sandmeyer Reaction;

DOI:10.1002/ejic.201300473

Reference yield:

1-bromo-2-iodo-5-methyl-3-nitrobenzene (500728-37-0) → 1-bromo-3-methyl-5-nitrobenzene (52488-28-5)

Guidance literature:

With copper; at 230 ℃;

upstream raw materials:

2-bromo-4-methyl-6-nitroaniline

4-methyl-2-nitroaniline

Downstream raw materials:

1-bromo-3-methyl-5-nitrobenzene

6,6'-bis(diphenylphosphanyl)-N₂,N₂,N₂',N₂',4,4'-hexamethyl-1,1'-biphenyl-2,2'-diamine

6,6'-dibromo-4,4'-dimethyl-1,1'-biphenyl-2,2'-diylbis-(diphenylphosphane)

C₄₂H₄₂Cl₂N₂P₂Pd

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