3-(2-Nitrophenoxy)benzoic acid

Base Information

• Chemical Name: 3-(2-Nitrophenoxy)benzoic acid
• CAS No.: 5492-71-7
• Molecular Formula: C₁₃H₁₅NO₃
• Molecular Weight: 233.267
• DSSTox Substance ID: DTXSID20970256
• Wikidata: Q82953412
• ChEMBL ID: CHEMBL1595477
• Mol file: 5492-71-7.mol

Synonyms:3-(2-nitrophenoxy)benzoic acid;27237-20-3;5492-71-7;3-(2-Nitro-phenoxy)-benzoic acid;Cambridge id 5492717;Oprea1_145554;Oprea1_572992;MLS000554495;3-(2-nitrophenoxy)benzoicacid;CHEMBL1595477;SCHEMBL10594864;DTXSID20970256;HMS2513P09;HMS3377F08;AB7667;MFCD00690139;STK672672;AKOS000746204;SMR000171396;AB00087010-01;SR-01000399074;SR-01000399074-1

Chemical Property of 3-(2-Nitrophenoxy)benzoic acid

Chemical Property:

• Vapor Pressure: 3.03E-08mmHg at 25°C
• Boiling Point: 432.4°C at 760 mmHg
• Flash Point: 215.3°C
• PSA: 62.32000
• Density: 1.405g/cm³
• LogP: 2.66700
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 259.04807239
• Heavy Atom Count: 19
• Complexity: 340

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)[N+](=O)[O-])OC2=CC=CC(=C2)C(=O)O

Technology Process of 3-(2-Nitrophenoxy)benzoic acid

There total 2 articles about 3-(2-Nitrophenoxy)benzoic 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:

ethyl aminocrotonate (626-34-6,7318-00-5,41867-20-3) + 2-Methyl-1,4-benzoquinone (553-97-9) → ethyl 5-hydroxy-2,6-dimethylindole-3-carboxylate (5492-71-7)

Guidance literature:

With acetone;

Reference yield:

→ ethyl 5-hydroxy-2,6-dimethylindole-3-carboxylate (5492-71-7)

Guidance literature:

Aus Methyl-(1,4)-benzochinon und 3-Amino-crotonsaeure-ethylester in sd. Aceton; neben 5-Hydroxy-2,7-dimethyl-indol-3-carbonsaeure-ethylester (IIa);

Reference yield:

ethyl 5-hydroxy-2,6-dimethylindole-3-carboxylate (5492-71-7) → 6H-8-carbethoxy-4,7-dimethyl-2-phenyloxazolo<4,5-e>indole (87992-19-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 62 percent / sodium nitrite / acetic acid; H₂O / 0.5 h / Ambient temperature

2: 48 percent / ethanol / 4.5 h / Heating

With sodium nitrite; In ethanol; water; acetic acid;

upstream raw materials:

ethyl aminocrotonate

2-Methyl-1,4-benzoquinone

Downstream raw materials:

5-Hydroxy-2,6-dimethyl-indol

6H-8-carbethoxy-4,7-dimethyl-2-phenyloxazolo<4,5-e>indole