5-(3-Nitrophenyl)-5-oxopentanoic acid

Base Information

• Chemical Name: 5-(3-Nitrophenyl)-5-oxopentanoic acid
• CAS No.: 90991-26-7
• Molecular Formula: C11H11 N O5
• Molecular Weight: 237.212
• NSC Number: 99764
• DSSTox Substance ID: DTXSID20920019
• Wikidata: Q82892667
• Mol file: 90991-26-7.mol

Synonyms:5-(3-nitrophenyl)-5-oxopentanoic acid;90991-26-7;NSC99764;NCIOpen2_006674;Oprea1_368909;SCHEMBL10173346;DTXSID20920019;NSC-99764;AKOS024325851

Chemical Property of 5-(3-Nitrophenyl)-5-oxopentanoic acid

Chemical Property:

• Vapor Pressure: 6.27E-08mmHg at 25°C
• Boiling Point: 423.5°Cat760mmHg
• Flash Point: 182.6°C
• Density: 1.34g/cm³
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 237.06372245
• Heavy Atom Count: 17
• Complexity: 310

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 5-(3-Nitrophenyl)-5-oxopentanoic acid

There total 4 articles about 5-(3-Nitrophenyl)-5-oxopentanoic 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: 81.0%

5-oxo-5-phenylvaleric acid (1501-05-9) → 5-(3-nitrophenyl)-5-oxopentanoic acid (90991-26-7)

Guidance literature:

With sulfuric acid; nitric acid;

DOI:10.1016/j.ejmech.2019.111800

Reference yield:

benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → 5-(3-nitrophenyl)-5-oxopentanoic acid (90991-26-7)

Guidance literature:

Multi-step reaction with 2 steps

1: aluminum (III) chloride / dichloromethane / 1 h / 20 °C

2: nitric acid; sulfuric acid

With aluminum (III) chloride; sulfuric acid; nitric acid; In dichloromethane;

DOI:10.1016/j.ejmech.2019.111800

Reference yield:

glutaric anhydride, (108-55-4) → 5-(3-nitrophenyl)-5-oxopentanoic acid (90991-26-7)

Guidance literature:

Multi-step reaction with 2 steps

1: aluminum (III) chloride / dichloromethane / 1 h / 20 °C

2: nitric acid; sulfuric acid

With aluminum (III) chloride; sulfuric acid; nitric acid; In dichloromethane;

DOI:10.1016/j.ejmech.2019.111800

upstream raw materials:

5-oxo-5-phenylvaleric acid

5-(3-Nitro-phenyl)-5-oxo-pentanoic acid methyl ester

benzene

glutaric anhydride,

Downstream raw materials:

4-<3-Amino-benzoyl>-buttersaeure

5-(3-acetamidophenyl)pentanoic acid

2-(N-acetyl)amino-6,7,8,9-tetrahydrobenzo-cyclohepten-5-one