Methyl 4-methyl-3,5-dinitrobenzoate

Base Information

• Chemical Name: Methyl 4-methyl-3,5-dinitrobenzoate
• CAS No.: 49592-71-4
• Molecular Formula: C9H8N2O6
• Molecular Weight: 240.172
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID10402430
• Nikkaji Number: J379.533K
• Wikidata: Q82205843
• Mol file: 49592-71-4.mol

Synonyms:methyl 4-methyl-3,5-dinitrobenzoate;49592-71-4;Benzoic acid, 4-methyl-3,5-dinitro-, methyl ester;MFCD00451040;SCHEMBL989006;DTXSID10402430;GQPWXQIRPQMEIJ-UHFFFAOYSA-N;STK365759;AKOS005442750;AC-3021;CS-11036;SY003587;CS-0213082;4-Methyl-3,5-dinitrobenzoic acid methyl ester;EN300-160520;4-Methyl-3,5-dinitro-benzoic Acid, Methyl Ester;A913991;J-522375

Chemical Property of Methyl 4-methyl-3,5-dinitrobenzoate

Chemical Property:

• Vapor Pressure: 2.32E-05mmHg at 25°C
• Refractive Index: 1.583
• Boiling Point: 359.8 °C at 760 mmHg
• Flash Point: 167 °C
• PSA: 117.94000
• Density: 1.435 g/cm³
• LogP: 2.64440
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 240.03823598
• Heavy Atom Count: 17
• Complexity: 309

Purity/Quality:

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

Methyl4-Methyl-3,5-dinitrobenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Methyl 4-methyl-3,5-dinitrobenzoate

There total 11 articles about Methyl 4-methyl-3,5-dinitrobenzoate 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: 95.0%

methanol (67-56-1) + 3,5-dinitro-p-toluic acid (16533-71-4) → methyl 4-methyl-3,5-dinitrobenzoate (49592-71-4)

Guidance literature:

With thionyl chloride; at 25 ℃; for 16h;

DOI:10.1016/j.bmcl.2009.03.149

Reference yield: 90.0%

3,5-dinitro-p-toluic acid (16533-71-4) → methyl 4-methyl-3,5-dinitrobenzoate (49592-71-4)

Guidance literature:

With thionyl chloride; In methanol; for 16h;

Reference yield: 79.0%

3,5-dinitro-p-toluic acid (16533-71-4) + methyl iodide (74-88-4) → methyl 4-methyl-3,5-dinitrobenzoate (49592-71-4)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 50 ℃; for 18h;

upstream raw materials:

methanol

3,5-dinitro-p-toluic acid

3,5-dinitro-4-methylbenzoyl chloride

methyl iodide

Downstream raw materials:

4'-methoxy-2,6-dinitro-trans-stilbene-4-carboxylic acid methyl ester

methyl 4-[(E)-2-(dimethylamino)ethenyl]-3,5-dinitrobenzenecarboxylate

C₁₂H₁₃N₃O₆

4-methyl-3,5-dinitro-benzoic acid hydrazide

Refernces

• 1、 -. "EZH2 INHIBITOR AND PHARMACEUTICALLY ACCEPTABLE SALTS AND POLYMORPHIC SUBSTANCES THEREOF, AND APPLICATION OF EZH2 INHIBITOR". Paragraph 0239; 0256-0257. . Retrieved 2021/06/26.
• 2、 -. "4,5,6-TRI-SUBSTITUTED INDAZOLES DERIVATIVES, PREPARATION THEREOF, AND USE THEREOF IN MEDICINES". Paragraph 0118-0119; 0206-0207. . Retrieved 2019/02/19.