4-Nitroisophthalic acid

Base Information

• Chemical Name: 4-Nitroisophthalic acid
• CAS No.: 4315-09-7
• Molecular Formula: C8H5NO6
• Molecular Weight: 211.131
• Hs Code.: 29173990
• European Community (EC) Number: 610-110-6
• DSSTox Substance ID: DTXSID20388913
• Nikkaji Number: J2.116.010E
• Wikidata: Q72494906
• Mol file: 4315-09-7.mol

Synonyms:4-nitroisophthalic acid

Chemical Property of 4-Nitroisophthalic acid

Chemical Property:

• Vapor Pressure: 1.56E-10mmHg at 25°C
• Melting Point: 258-259 °C
• Refractive Index: 1.66
• Boiling Point: 492.9 °C at 760 mmHg
• PKA: 1.86±0.25(Predicted)
• Flash Point: 222.5 °C
• PSA: 120.42000
• Density: 1.671 g/cm³
• LogP: 1.51440
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 211.01168688
• Heavy Atom Count: 15
• Complexity: 296

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-Nitroisophthalic acid 95% ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(=O)O)C(=O)O)[N+](=O)[O-]

Technology Process of 4-Nitroisophthalic acid

There total 12 articles about 4-Nitroisophthalic 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: 92.7%

5-methyl-2-nitrobenzoic acid (3113-72-2) → 4-nitroisophthalic acid (4315-09-7)

Guidance literature:

With potassium permanganate; potassium hydroxide; In water; at 90 ℃;

Reference yield: 89.0%

2,4-dimethylnitrobenzene (89-87-2,156617-89-9,37551-97-6) → 4-nitroisophthalic acid (4315-09-7)

Guidance literature:

With potassium permanganate; In pyridine; water;

Reference yield: 56.0%

3-methyl-4-nitrobenzoic acid (3113-71-1) → 4-nitroisophthalic acid (4315-09-7)

Guidance literature:

With potassium permanganate; In pyridine; water; for 72h; Heating / reflux;

upstream raw materials:

2,4-dimethylnitrobenzene

isophthalic acid

5-methyl-2-nitrobenzoic acid

3-methyl-4-nitrobenzoic acid

Downstream raw materials:

4-aminoisophthalic acid

4-nitroisophthalonitrile

4-nitrobenzene-1,3-dicarboxylic acid diamide

2,4-dicyanoaniline

Refernces

• 1、 Chen, Qiong,Hao, Ge-Fei,He, Bo,Lin, Hong-Yan,Wu, Feng-Xu,Wu, Lei,Yang, Guang-Fu,Yang, Wen-Chao,Yu, Liang-Kun. "Discovery of Novel Pyrazole-Quinazoline-2,4-dione Hybrids as 4-Hydroxyphenylpyruvate Dioxygenase Inhibitors". . p. 5059 - 5067. Retrieved 2020/05/20.
• 2、 Fang, Kun,Li, Guijie,She, Yuanbin. "Metal-Free Aerobic Oxidation of Nitro-Substituted Alkylarenes to Carboxylic Acids or Benzyl Alcohols Promoted by NaOH". . p. 8092 - 8103. Retrieved 2018/06/25.