4-Butoxy-3-nitrobenzoic acid

Base Information

• Chemical Name: 4-Butoxy-3-nitrobenzoic acid
• CAS No.: 4906-28-9
• Molecular Formula: C₁₁H₁₃NO₅
• Molecular Weight: 239.228
• Hs Code.: 2918990090
• DSSTox Substance ID: DTXSID20450962
• Wikidata: Q72513954
• Mol file: 4906-28-9.mol

Synonyms:4-BUTOXY-3-NITROBENZOIC ACID;4906-28-9;Benzoic acid, 4-butoxy-3-nitro-;4-butoxy-3-nitro-benzoic Acid;SCHEMBL1749792;DTXSID20450962;AKOS009146305;FT-0757914;A827650

Chemical Property of 4-Butoxy-3-nitrobenzoic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 166-167 °C
• Boiling Point: 397.115°C at 760 mmHg
• PKA: 3.85±0.10(Predicted)
• Flash Point: 193.969°C
• PSA: 92.35000
• Density: 1.277g/cm³
• LogP: 2.99510
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 239.07937252
• Heavy Atom Count: 17
• Complexity: 276

Purity/Quality:

99% ^*data from raw suppliers

4-Butoxy-3-nitrobenzoicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCOC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]

Technology Process of 4-Butoxy-3-nitrobenzoic acid

There total 5 articles about 4-Butoxy-3-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: 96.0%

→ 4-butoxy-3-nitro benzoic acid (4906-28-9)

Guidance literature:

With water; sodium hydroxide; In methanol; at 50 ℃; for 4.5h;

Reference yield:

butyl para-toluenesulfonate (778-28-9) + 3-nitro-4-hydroxybenzoic acid (616-82-0) → 4-butoxy-3-nitro benzoic acid (4906-28-9)

Guidance literature:

With potassium carbonate; xylene; Erwaermen des Reaktionsprodukts mit wss.-aethanol. NaOH;

DOI:10.1021/ja01123a005

Reference yield:

4-butoxy-3-nitro benzoic acid ethyl ester → 4-butoxy-3-nitro benzoic acid (4906-28-9)

Guidance literature:

With sodium hydroxide; In ethanol;

upstream raw materials:

butyl para-toluenesulfonate

3-nitro-4-hydroxybenzoic acid

ethyl 4-hydroxy-3-nitrobenzoate

Refernces

• 1、 -. "PROCESS FOR PRODUCING 3-NITRO-4-ALKOXYBENZOIC ACID". Page/Page column 4. . Retrieved 2008/06/13.
• 2、 Prasad, Veena,Rao, D. S. Shankar,Prasad, S. Krishna. "Columnar mesophase in a novel series of banana-shaped compounds consisting of functional nitro groups". . p. 79 - 88. Retrieved 2007/10/03.