Ethyl 5-methyl-2-nitrobenzoate

Base Information

• Chemical Name: Ethyl 5-methyl-2-nitrobenzoate
• CAS No.: 54064-40-3
• Molecular Formula: C₁₀H₁₁NO₄
• Molecular Weight: 209.202
• DSSTox Substance ID: DTXSID10378929
• Wikidata: Q82168531

Synonyms:ethyl 5-methyl-2-nitrobenzoate;54064-40-3;SCHEMBL148384;DTXSID10378929;UNTKSWGPXYYQGS-UHFFFAOYSA-N;MFCD00115546;AKOS009159305;5-methyl-2-nitrobenzoic acid ethyl ester;5-Methyl-2-nitro-benzoic acid ethyl ester;CS-0361596;FT-0748607;D84416

Chemical Property of Ethyl 5-methyl-2-nitrobenzoate

Chemical Property:

• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 209.06880783
• Heavy Atom Count: 15
• Complexity: 248

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethyl 5-methyl-2-nitrobenzoate

There total 4 articles about Ethyl 5-methyl-2-nitrobenzoate 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: 100.0%

ethanol (64-17-5) + 5-methyl-2-nitrobenzoic acid (3113-72-2) → 5-methyl-2-nitrobenzoic acid ethyl ester (54064-40-3)

Guidance literature:

With sulfuric acid; for 48h; Reflux;

Reference yield: 33.0%

3-methyl-2,5-dihydrothiophen-1,1-dioxide (1193-10-8) + ethyl β-nitroacrylate (5941-50-4,105576-14-5,1851-82-7) → ethyl 3-nitropropanoate (3590-37-2) + 5-methyl-2-nitrobenzoic acid ethyl ester (54064-40-3) + ethyl 4-methyl-6-nitro-3-cyclohexen-1-yl-carboxylate (1338469-28-5) + ethyl 4-methyl-2-nitro-2,4-cyclohexadien-1-ylcarboxylate (1338469-35-4) + ethyl 3-methyl-6-nitro-3-cyclohexen-1-yl-carboxylate (1338469-25-2) + ethyl 5-methyl-2-nitro-2,4-cyclohexadien-1-ylcarboxylate + ethyl 4-methyl-2-nitro-1,4-cyclohexadien-1-ylcarboxylate (1338469-31-0) + ethyl 5-methyl-2-nitro-1,4-cyclohexadien-1-ylcarboxylate + 4-methyl-2-nitrobenzoic acid ethyl ester (113861-67-9)

Guidance literature:

With hydroquinone; In para-xylene; for 13h; regioselective reaction; Reflux;

DOI:10.1134/S1070363211090180

Reference yield: 12.0%

3-methyl-2,5-dihydrothiophen-1,1-dioxide (1193-10-8) + ethyl 3-bromo-3-nitropropenoate (845868-26-0) → 5-methyl-2-nitrobenzoic acid ethyl ester (54064-40-3) + ethyl 3-bromo-3-nitropropanoate (1338469-44-5) + ethyl 4-methyl-2-nitro-2,4-cyclohexadien-1-ylcarboxylate (1338469-35-4) + ethyl 5-methyl-2-nitro-2,4-cyclohexadien-1-ylcarboxylate + ethyl 4-methyl-2-nitro-1,4-cyclohexadien-1-ylcarboxylate (1338469-31-0) + ethyl 5-methyl-2-nitro-1,4-cyclohexadien-1-ylcarboxylate + ethyl 6-bromo-4-methyl-6-nitro-3-cyclohexen-1-ylcarboxylate (1338469-29-6) + ethyl 6-bromo-3-methyl-6-nitro-3-cyclohexen-1-ylcarboxylate (1338469-27-4) + 4-methyl-2-nitrobenzoic acid ethyl ester (113861-67-9)

Guidance literature:

With hydroquinone; In para-xylene; for 13h; regioselective reaction; Reflux;

DOI:10.1134/S1070363211090180

upstream raw materials:

ethanol

5-methyl-2-nitrobenzoic acid

3-methyl-2,5-dihydrothiophen-1,1-dioxide

ethyl 3-bromo-3-nitropropenoate

Downstream raw materials:

5-methyl-2,4-dinitrobenzoic acid ethyl ester

3-methyl-2,6-dinitrobenzoic acid ethyl ester

5-methyl-2,4-dinitrobenzamide

6-amino-1H-indole-7-carboxylic acid ethyl ester

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