Benzoic acid, 3,5-bis(1,1-dimethylethyl)-2-nitro-

Base Information

• Chemical Name: Benzoic acid, 3,5-bis(1,1-dimethylethyl)-2-nitro-
• CAS No.: 26157-22-2
• Molecular Formula: C15H21NO4
• Molecular Weight: 279.336
• DSSTox Substance ID: DTXSID50485020
• Mol file: 26157-22-2.mol

Synonyms:Benzoic acid, 3,5-bis(1,1-dimethylethyl)-2-nitro-;26157-22-2;SCHEMBL8768833;DTXSID50485020;IIOVBZVYKBDMNE-UHFFFAOYSA-N;3,5-di-t-butyl-2-nitrobenzoic acid

Chemical Property of Benzoic acid, 3,5-bis(1,1-dimethylethyl)-2-nitro-

Chemical Property:

• XLogP3: 4.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 279.14705815
• Heavy Atom Count: 20
• Complexity: 386

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Benzoic acid, 3,5-bis(1,1-dimethylethyl)-2-nitro-

There total 1 articles about Benzoic acid, 3,5-bis(1,1-dimethylethyl)-2-nitro- 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:

3,5-di-tert-butylbenzoic acid (16225-26-6) → 3,5-di-tert-butyl-2-nitrobenzoic acid (26157-22-2)

Guidance literature:

With nitric acid; Nitrogen dioxide;

DOI:10.1021/jo00836a077

Reference yield: 48.0%

3,5-di-tert-butyl-2-nitrobenzoic acid (26157-22-2) → 3,5-di-tert-butyl-2-nitroaniline (60190-51-4)

Guidance literature:

3,5-di-tert-butyl-2-nitrobenzoic acid; With sodium azide; at 5 ℃; for 1.5h; Inert atmosphere; Schlenk technique;

With sulfuric acid; at 0 - 70 ℃; for 17h; Inert atmosphere; Schlenk technique;

DOI:10.1039/C7CC00516D

Reference yield:

3,5-di-tert-butyl-2-nitrobenzoic acid (26157-22-2) → 2-amino-3,5-di-tert-butylbenzoic acid (26157-23-3)

Guidance literature:

With hydrazine hydrate; palladium on activated charcoal; In ethanol;

DOI:10.1021/jo00836a077

upstream raw materials:

3,5-di-tert-butylbenzoic acid

Downstream raw materials:

2-amino-3,5-di-tert-butylbenzoic acid

2-(2-amino-3,5-di-tert-butyl-phenyl)-6,8-di-tert-butyl-benzo[d][1,3]oxazin-4-one

3,5-di-tert-butyl-2-nitroaniline