2,3,5,6-Tetramethyl-4-nitrobenzoic acid

Base Information

• Chemical Name: 2,3,5,6-Tetramethyl-4-nitrobenzoic acid
• CAS No.: 86145-89-3
• Molecular Formula: C11H13 N O4
• Molecular Weight: 223.229
• NSC Number: 98460
• DSSTox Substance ID: DTXSID90294870
• Wikidata: Q82034461

Synonyms:2,3,5,6-tetramethyl-4-nitrobenzoic acid;86145-89-3;NSC98460;SCHEMBL13948532;DTXSID90294870;NSC-98460;AKOS004907093;AE-562/43460586

Chemical Property of 2,3,5,6-Tetramethyl-4-nitrobenzoic acid

Chemical Property:

• Vapor Pressure: 7.48E-07mmHg at 25°C
• Boiling Point: 392.1°Cat760mmHg
• Flash Point: 168.3°C
• Density: 1.247g/cm³
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 223.08445790
• Heavy Atom Count: 16
• Complexity: 283

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=C(C(=C1C(=O)O)C)C)[N+](=O)[O-])C

Technology Process of 2,3,5,6-Tetramethyl-4-nitrobenzoic acid

There total 3 articles about 2,3,5,6-Tetramethyl-4-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:

2,3,5,6-tetramethylbenzoic acid (2604-45-7) → Duroquinone (527-17-3,70128-24-4) + 2,3,5,6-tetramethylphenol (527-35-5) + 4-nitro-2,3,5,6-tetramethylbenzoic acid (86145-89-3) + 4,5,7-Trimethyl-isobenzofuran-1,3-dione 1-oxime (103224-78-8)

Guidance literature:

With nitric acid; acetic anhydride; sodium carbonate; Yield given. Multistep reaction. Yields of byproduct given; 1.) 0 deg C, 2 h, 2.) 0 deg C to RT, overnight;

DOI:10.1021/jo00368a006

Reference yield:

pentamethylbenzoic acid (2243-32-5) → Duroquinone (527-17-3,70128-24-4) + 2,3,5,6-tetramethylphenol (527-35-5) + 4-nitro-2,3,5,6-tetramethylbenzoic acid (86145-89-3) + 4,5,7-Trimethyl-isobenzofuran-1,3-dione 1-oxime (103224-78-8)

Guidance literature:

With nitric acid; acetic anhydride; sodium carbonate; Yield given. Multistep reaction. Yields of byproduct given; 1.) 0 deg C, 2 h, 2.) 0 deg C to RT, overnight;

DOI:10.1021/jo00368a006

Reference yield:

→ 4-nitro-2,3,5,6-tetramethylbenzoic acid (86145-89-3)

Guidance literature:

4-Nitro-2,3,5,6-tetramethyl-benzamid, NaNO2, konz. Schwefelsaeure;

upstream raw materials:

2,3,5,6-tetramethylbenzoic acid

pentamethylbenzoic acid

Downstream raw materials:

2,3,5,6-Tetramethyl-4-nitrobenzoyliumion

2,3,5,6-tetramethylaniline

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