3-Bromo-4-methyl-5-nitrobenzoic acid

Base Information

• Chemical Name: 3-Bromo-4-methyl-5-nitrobenzoic acid
• CAS No.: 34545-20-5
• Molecular Formula: C8H6BrNO4
• Molecular Weight: 260.044
• European Community (EC) Number: 886-154-7
• DSSTox Substance ID: DTXSID801290303
• Mol file: 34545-20-5.mol

Synonyms:3-bromo-4-methyl-5-nitrobenzoic acid;34545-20-5;34345-20-5;3-bromo-4-methyl-5-nitro-benzoic Acid;MFCD02041260;SCHEMBL2894998;JEOLKHVBUQVYCK-UHFFFAOYSA-N;DTXSID801290303;AMY24673;AKOS003260945;DS-6781;CS-0061180;FT-0686830;EN300-116715;A853987;A875013

Chemical Property of 3-Bromo-4-methyl-5-nitrobenzoic acid

Chemical Property:

• Vapor Pressure: 1.11E-06mmHg at 25°C
• Boiling Point: 387°C at 760 mmHg
• Flash Point: 187.9°C
• PSA: 83.12000
• Density: 1.777g/cm³
• LogP: 2.88710
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 258.94802
• Heavy Atom Count: 14
• Complexity: 252

Purity/Quality:

97% ^*data from raw suppliers

3-Bromo-4-methyl-5-nitrobenzoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1Br)C(=O)O)[N+](=O)[O-]

Technology Process of 3-Bromo-4-methyl-5-nitrobenzoic acid

There total 3 articles about 3-Bromo-4-methyl-5-nitrobenzoic acid 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-methyl-3-nitrobenzoic acid (96-98-0) → 3-bromo-4-methyl-5-nitro-benzoic acid (34545-20-5)

Guidance literature:

With dibromoisocyanuric acid; In sulfuric acid; for 3.5h; Ambient temperature;

DOI:10.1021/jo01294a035

Reference yield: 88.0%

3-amino-4-methyl-5-nitrobenzoic acid (54591-62-7) → 3-bromo-4-methyl-5-nitro-benzoic acid (34545-20-5)

Guidance literature:

3-amino-4-methyl-5-nitrobenzoic acid; With hydrogenchloride; sodium nitrite; In water; at 0 - 5 ℃;

With copper(I) bromide; In water; at 0 - 35 ℃;

Reference yield:

3,5-dinitro-p-toluic acid (16533-71-4) → 3-bromo-4-methyl-5-nitro-benzoic acid (34545-20-5)

Guidance literature:

Multi-step reaction with 2 steps

1: tin dichloride; alcoholic hydrochloric acid

2: durch Austausch von NH₂ gegen Br

With hydrogenchloride; tin(ll) chloride;

upstream raw materials:

3-amino-4-methyl-5-nitrobenzoic acid

4-methyl-3-nitrobenzoic acid

3,5-dinitro-p-toluic acid

Downstream raw materials:

methyl 4-bromo-2-methyl-2H-indazole-6-carboxylate

methyl 4-bromo-1-methyl-1H-indazole-6-carboxylate

4-bromo-1H-indazol-6-amine