Methyl 3-hydroxy-4-methyl-5-nitrobenzoate

Base Information

• Chemical Name: Methyl 3-hydroxy-4-methyl-5-nitrobenzoate
• CAS No.: 125229-13-2
• Molecular Formula: C9H9NO5
• Molecular Weight: 211.174
• DSSTox Substance ID: DTXSID40448826
• Nikkaji Number: J291.493J
• Wikidata: Q82267997
• Mol file: 125229-13-2.mol

Synonyms:methyl 3-hydroxy-4-methyl-5-nitrobenzoate;125229-13-2;3-Hydroxy-4-methyl-5-nitrobenzoic acid methyl ester;3-Hydroxy-4-methyl-5-nitro-benzoic acid methyl ester;SCHEMBL2900581;DTXSID40448826;RVLATZXOTOHQEW-UHFFFAOYSA-N;methyl3-hydroxy-4-methyl-5-nitrobenzoate;CS-0338267

Chemical Property of Methyl 3-hydroxy-4-methyl-5-nitrobenzoate

Chemical Property:

• PSA: 92.35000
• LogP: 1.91860
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 211.04807239
• Heavy Atom Count: 15
• Complexity: 262

Purity/Quality:

98% ^*data from raw suppliers

3-Hydroxy-4-methyl-5-nitro-benzoicacidmethylester ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1O)C(=O)OC)[N+](=O)[O-]

Technology Process of Methyl 3-hydroxy-4-methyl-5-nitrobenzoate

There total 6 articles about Methyl 3-hydroxy-4-methyl-5-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: 96.0%

methanol (67-56-1) + 3-hydroxy-4-methyl-5-nitrobenzoic acid (54591-64-9) → 3-hydroxy-4-methyl-5-nitrobenzoic acid methyl ester (125229-13-2)

Guidance literature:

With sulfuric acid; In water; for 20h; Heating;

DOI:10.1021/jo0206521

Reference yield:

3,5-dinitro-p-toluic acid (16533-71-4) → 3-hydroxy-4-methyl-5-nitrobenzoic acid methyl ester (125229-13-2)

Guidance literature:

Multi-step reaction with 3 steps

1: diammonium sulfide / ethanol; water / 10.25 h / 80 °C / Inert atmosphere

2: sulfuric acid; water; sodium nitrite / 5.5 h / 0 - 90 °C / Inert atmosphere

3: sulfuric acid / 26 h / 65 °C / Inert atmosphere

With diammonium sulfide; sulfuric acid; water; sodium nitrite; In ethanol; water;

DOI:10.1002/chem.201003489

Reference yield:

Methyl 3-fluoro-4-methyl-5-nitro-benzoate (1057652-89-7) → 3-hydroxy-4-methyl-5-nitrobenzoic acid methyl ester (125229-13-2)

Guidance literature:

Multi-step reaction with 2 steps

1: sulfuric acid; sodium nitrite / water / 0 °C / Reflux

2: nitric acid / 24 h / Reflux

With sulfuric acid; nitric acid; sodium nitrite; In water;

DOI:10.1016/j.bmcl.2011.10.021

upstream raw materials:

methanol

3-hydroxy-4-methyl-5-nitrobenzoic acid

3,5-dinitro-p-toluic acid

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

Downstream raw materials:

methyl 3-methoxymethyloxy-4-methyl-5-nitrobenzene

3-benzoyloxy-4-methyl-5-nitrobenzoic acid methyl ester

methyl 3-amino-5-methoxymethoxy-4-methylbenzoate

methyl 4-(benzyloxy)-1H-indole-6-carboxylate

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