2-Tert-butyl-5-nitrobenzoic acid

Base Information

• Chemical Name: 2-Tert-butyl-5-nitrobenzoic acid
• CAS No.: 14034-90-3
• Molecular Formula: C₁₁H₁₃NO₄
• Molecular Weight: 223.229
• European Community (EC) Number: 826-757-4
• Mol file: 14034-90-3.mol

Synonyms:2-tert-butyl-5-nitrobenzoic acid;14034-90-3;2-(tert-butyl)-5-nitrobenzoic acid;SCHEMBL394897;VCLKPBOYESSDNR-UHFFFAOYSA-N;2-(t-Butyl)-5-nitrobenzoic acid;MFCD09965934;C91658;EN300-213775

Chemical Property of 2-Tert-butyl-5-nitrobenzoic acid

Chemical Property:

• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 223.08445790
• Heavy Atom Count: 16
• Complexity: 289

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 2-Tert-butyl-5-nitrobenzoic acid

There total 5 articles about 2-Tert-butyl-5-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: 90.0%

2-(tert-butyl)-5-nitrobenzonitrile (873056-28-1) → 2-tert-butyl-5-nitrobenzoic acid (14034-90-3)

Guidance literature:

In sulfuric acid;

Reference yield:

2-tert-butylbenzoic acid (1077-58-3) → 2-tert-butyl-5-nitrobenzoic acid (14034-90-3)

Guidance literature:

With nitric acid;

DOI:10.1039/jr9520004443

Reference yield:

4-tert-butylnitrobenzene (3282-56-2) → 2-tert-butyl-5-nitrobenzoic acid (14034-90-3)

Guidance literature:

Multi-step reaction with 3 steps

1: sulfuric acid; silver(II) sulfate; bromine / 16 h / 25 °C

2: tetrakis(triphenylphosphine) palladium⁽⁰⁾ / N,N-dimethyl-formamide / 5 h / Sealed tube; Inert atmosphere; Heating

3: sulfuric acid / 0.5 h / 200 °C / Microwave irradiation

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; silver(II) sulfate; sulfuric acid; bromine; In N,N-dimethyl-formamide;

DOI:10.1021/jm5012808

upstream raw materials:

2-tert-butylbenzoic acid

2-(tert-butyl)-5-nitrobenzonitrile

2-bromo-1-tert-butyl-4-nitrobenzene

4-tert-butylnitrobenzene

Downstream raw materials:

5-Dimethylamino-2-tert.-butyl-benzoesaeure

5-Amino-2-tert.-butyl-benzoesaeure

5-Chlor-2-tert.-butyl-benzoesaeure

5-Brom-2-tert.-butyl-benzoesaeure