(3-Nitrobenzyl)propanedioic acid

Base Information

• Chemical Name: (3-Nitrobenzyl)propanedioic acid
• CAS No.: 7151-20-4
• Molecular Formula: C10H9NO6
• Molecular Weight: 239.1816
• NSC Number: 70404
• DSSTox Substance ID: DTXSID50290691
• Wikidata: Q82028460
• Mol file: 7151-20-4.mol

Synonyms:7151-20-4;2-[(3-nitrophenyl)methyl]propanedioic acid;NSC 70404;(3-nitrobenzyl)propanedioic acid;NSC70404;3-nitrobenzyl malonic acid;SCHEMBL2830701;DTXSID50290691;NSC-70404

Chemical Property of (3-Nitrobenzyl)propanedioic acid

Chemical Property:

• Vapor Pressure: 5E-10mmHg at 25°C
• Boiling Point: 480.1°Cat760mmHg
• Flash Point: 210°C
• Density: 1.526g/cm³
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 239.04298701
• Heavy Atom Count: 17
• Complexity: 309

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of (3-Nitrobenzyl)propanedioic acid

There total 2 articles about (3-Nitrobenzyl)propanedioic 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:

(3-nitro-benzyl)-malonic acid dimethyl ester → (3-nitro-benzyl)-malonic acid (7151-20-4)

Guidance literature:

With ammonia; Erhitzen des entstandenen Diamids mit Natronlauge auf 100grad;

Reference yield:

sodium diethylmalonate (996-82-7) + 3-Nitrobenzyl chloride (619-23-8) → (3-nitro-benzyl)-malonic acid (7151-20-4)

Guidance literature:

With ethanol; Verseifung des Diaethylesters mit Kalilauge;

Reference yield:

(3-nitro-benzyl)-malonic acid (7151-20-4) → 3-(3-nitrophenyl)propanoic acid (1664-57-9)

Guidance literature:

at 180 ℃;

upstream raw materials:

sodium diethylmalonate

3-Nitrobenzyl chloride

Downstream raw materials:

3-(3-nitrophenyl)propanoic acid