5-Nitroisophthalic acid

Base Information

• Chemical Name: 5-Nitroisophthalic acid
• CAS No.: 618-88-2
• Molecular Formula: C8H5NO6
• Molecular Weight: 211.131
• Hs Code.: 29173990
• European Community (EC) Number: 210-568-3
• NSC Number: 66545
• UNII: G7RZ7LC76U
• DSSTox Substance ID: DTXSID7041540
• Nikkaji Number: J1.049.919D,J1.258.613B,J27.654E,J2.148.436I
• Wikidata: Q27278901
• ChEMBL ID: CHEMBL2179899
• Mol file: 618-88-2.mol

Synonyms:5-nitroisophthalic acid

Chemical Property of 5-Nitroisophthalic acid

Chemical Property:

• Appearance/Colour: light cream crystalline powder
• Vapor Pressure: 8.85E-10mmHg at 25°C
• Melting Point: 259-261 °C(lit.)
• Refractive Index: 1.5282 (estimate)
• Boiling Point: 473.7 °C at 760 mmHg
• PKA: 2.81±0.10(Predicted)
• Flash Point: 213.9 °C
• PSA: 120.42000
• Density: 1.671 g/cm³
• LogP: 1.51440
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Acetonitrile (Slightly, Heated), DMSO (Slightly), Methanol (Slightly)
• Water Solubility.: Soluble in water.1.5 g/L at 20°C
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 211.01168688
• Heavy Atom Count: 15
• Complexity: 274

Purity/Quality:

99% ^*data from raw suppliers

5-Nitrobenzene-1,3-DicarboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,Xn
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-40
• Safety Statements: 26-36-22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1C(=O)O)[N+](=O)[O-])C(=O)O
• Uses: 5-Nitrobenzene-1,3-Dicarboxylic Acid is used in the synthesis of Glycopyrrolate, a novel pharmaceutical compound based on PDE IV inhibitors; used in the treatment of respiratory complaints. Also used in the synthesis of coordination polymers. 5-Nitroisophthalic acid is used as an intermediate of medicine compound and as a disperser in dyes. It is used as an intermediate in organic synthesis,agrochemical,pharmaceutical and dyestuffs etc,.

Technology Process of 5-Nitroisophthalic acid

There total 9 articles about 5-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: 90.0%

isophthalic acid (121-91-5) → 5-nitrobenzene-1,3-dicarboxylic acid (618-88-2)

Guidance literature:

With sulfuric acid; nitric acid; at 50 - 75 ℃; Temperature; Concentration;

Reference yield:

isophthalic acid (121-91-5) → 5-nitrobenzene-1,3-dicarboxylic acid (618-88-2) + 4-nitroisophthalic acid (4315-09-7)

Guidance literature:

With nitric acid; at 30 ℃;

Reference yield:

isophthalic acid (121-91-5) + nitric acid (7697-37-2,78989-43-2) → 5-nitrobenzene-1,3-dicarboxylic acid (618-88-2) + 4-nitroisophthalic acid (4315-09-7)

Guidance literature:

upstream raw materials:

isophthalic acid

5-nitro-m-xylene

nitric acid

acetic acid

Downstream raw materials:

5-aminoisophthalic acid

Refernces

• 1、 -. "Continuous synthesis method of 5-nitroisophthalic acid". Paragraph 0050; 0051. . Retrieved 2020/12/10.
• 2、 Sonawane, Sanjeevani H.,Anniyappan,Athar, Javaid,Banerjee, Shaibal,Sikder, Arun K.. "Synthesis of bis(propargyl) aromatic esters and ethers: A potential replacement for isocyanate based curators". . p. 8495 - 8502. Retrieved 2016/02/05.