2-Nitrophenylpyruvic acid

Base Information

• Chemical Name: 2-Nitrophenylpyruvic acid
• CAS No.: 5461-32-5
• Molecular Formula: C9H7 N O5
• Molecular Weight: 209.158
• Hs Code.: 2918300090
• European Community (EC) Number: 226-746-9
• NSC Number: 5598
• UNII: FVK99UGM9H
• DSSTox Substance ID: DTXSID70203041
• Nikkaji Number: J27.616B
• Wikidata: Q72495793
• ChEMBL ID: CHEMBL3247418
• Mol file: 5461-32-5.mol

Synonyms:2-nitrophenylpyruvic acid;o-nitrophenylpyruvic acid;ortho-nitrophenylpyruvic acid

Chemical Property of 2-Nitrophenylpyruvic acid

Chemical Property:

• Vapor Pressure: 1.93E-06mmHg at 25°C
• Melting Point: 119-120 ºC
• Boiling Point: 379.7 °C at 760 mmHg
• PKA: 2.30±0.54(Predicted)
• Flash Point: 168.6 °C
• PSA: 100.19000
• Density: 1.469 g/cm³
• LogP: 1.31420
• Storage Temp.: 2-8°C
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 209.03242232
• Heavy Atom Count: 15
• Complexity: 283

Purity/Quality:

99% ^*data from raw suppliers

2-Nitrophenylpyruvic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 2-Nitrophenylpyruvic acid

There total 19 articles about 2-Nitrophenylpyruvic 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: 83.0%

trans-5-(2-nitrobenzyliden)-2,2-dimethyl-1,3-oxazolidin-4-one → o-nitrophenylpyruvic acid (5461-32-5)

Guidance literature:

With hydrogenchloride; water; for 2h; Reflux;

DOI:10.1016/j.tetlet.2018.09.039

Reference yield:

2-methyl-5-(2-nitrobenzylidene)oxazol-4(5H)-one → o-nitrophenylpyruvic acid (5461-32-5)

Guidance literature:

With hydrogenchloride; In water; at 100 ℃; for 24h;

DOI:10.1016/j.ejmech.2021.113435

Reference yield:

1-methyl-2-nitrobenzene (88-72-2) + oxalic acid diethyl ester (95-92-1) → o-nitrophenylpyruvic acid (5461-32-5)

Guidance literature:

With sodium ethanolate; Erhitzen des Reaktionsgemisches mit Wasser;

upstream raw materials:

1-methyl-2-nitrobenzene

oxalic acid diethyl ester

ethyl 2-nitrophenylpyruvate keto tautomer

4-(o-nitrobenzylidene)-2-methyl-5-oxazolone

Downstream raw materials:

4-(2-nitro-phenyl)-dihydro-furan-2,3-dione

3-(2-nitro-phenyl)-2-(4-oxo-2-thioxo-thiazolidin-5-ylidene)-propionic acid

2-(2-nitrophenyl)acetic acid

1-(2'-nitrobenzyl)-β-carboline