Ethyl 4-methyl-3,5-dinitrobenzoate

Base Information

• Chemical Name: Ethyl 4-methyl-3,5-dinitrobenzoate
• CAS No.: 5400-86-2
• Molecular Formula: C10H10N2O6
• Molecular Weight: 254.199
• NSC Number: 10396
• DSSTox Substance ID: DTXSID90278877
• Wikidata: Q82011061
• Mol file: 5400-86-2.mol

Synonyms:ethyl 4-methyl-3,5-dinitrobenzoate;5400-86-2;4-Methyl-3,5-dinitro-benzoic acid ethyl ester;NSC10396;SCHEMBL6815909;DTXSID90278877;MFCD00445106;NSC 10396;NSC-10396;STL505587;AKOS009115028

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

Chemical Property:

• Vapor Pressure: 1.04E-05mmHg at 25°C
• Boiling Point: 371.3°C at 760 mmHg
• Flash Point: 166.1°C
• Density: 1.383g/cm³
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 254.05388604
• Heavy Atom Count: 18
• Complexity: 323

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

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

There total 5 articles about Ethyl 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: 98.0%

ethanol (64-17-5) + 3,5-dinitro-p-toluic acid (16533-71-4) → ethyl 3,5-dinitro-4-methylbenzoate (5400-86-2)

Guidance literature:

With sulfuric acid; Reflux; Inert atmosphere;

DOI:10.1039/c4cc09358e

Reference yield:

p-Toluic acid (99-94-5) → ethyl 3,5-dinitro-4-methylbenzoate (5400-86-2)

Guidance literature:

Multi-step reaction with 2 steps

1: HNO₃, H₂SO₄

2: H₂SO₄

With sulfuric acid; nitric acid;

DOI:10.1039/jr9600000672

Reference yield:

3,5-dinitro-p-toluic acid (16533-71-4) → ethyl 3,5-dinitro-4-methylbenzoate (5400-86-2)

Guidance literature:

Multi-step reaction with 2 steps

1: thionyl chloride

With thionyl chloride;

upstream raw materials:

ethanol

3,5-dinitrobenzoic acid

3,5-dinitro-p-toluic acid

3,5-dinitro-4-methylbenzoyl chloride

Downstream raw materials:

3,5-diamino-4-methyl benzoic acid ethyl ester

3,5-bis(3,5-dioctyloxybenzoylamino)-4-methyl benzoic acid

3,5-bis-(3,5-bis-octyloxy-benzoylamino)-4-methyl-benzoic acid 9-methyl-[1,10]phenanthrolin-2-ylmethyl ester

3,5-bis(3,5-didodecyloxybenzoylamino)-4-methyl benzoic acid