5-Nitroisophthaloyl chloride

Base Information

• Chemical Name: 5-Nitroisophthaloyl chloride
• CAS No.: 13438-30-7
• Molecular Formula: C8H3Cl2NO4
• Molecular Weight: 248.022
• European Community (EC) Number: 236-575-1
• DSSTox Substance ID: DTXSID90158680
• Nikkaji Number: J28.753I
• Wikidata: Q83026998
• Mol file: 13438-30-7.mol

Synonyms:5-Nitroisophthaloyl chloride;13438-30-7;5-Nitroisophthaloyl dichloride;5-nitrobenzene-1,3-dicarbonyl chloride;1,3-Benzenedicarbonyldichloride, 5-nitro-;EINECS 236-575-1;C8H3Cl2NO4;5-Nitroisopthaloyl chloride;SCHEMBL728757;C8-H3-Cl2-N-O4;5-Nitroisophthaloyl dichloride #;DTXSID90158680;5-nitro-isophthalic acid dichloride;5-nitro-1,3-benzenedicarbonylchloride;5-nitro-1,3-benzenedicarbonyl chloride;5-nitro-1,3-benzenedicarbonyl dichloride;AS-76315;1,3-Benzenedicarbonyl dichloride, 5-nitro-;D85792;1,3-BENZENEDICARBONYL DICHLORIDE,5-NITRO;A806943

Chemical Property of 5-Nitroisophthaloyl chloride

Chemical Property:

• Vapor Pressure: 4.78E-05mmHg at 25°C
• Refractive Index: 1.608
• Boiling Point: 349.2 °C at 760 mmHg
• Flash Point: 165 °C
• Density: 1.609 g/cm³
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 246.9439130
• Heavy Atom Count: 15
• Complexity: 280

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 5-Nitroisophthaloyl chloride

There total 3 articles about 5-Nitroisophthaloyl chloride 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: 100.0%

5-nitrobenzene-1,3-dicarboxylic acid (618-88-2) → 5-nitro-1,3-benzenedicarbonylchloride (13438-30-7)

Guidance literature:

With thionyl chloride; In N,N-dimethyl-formamide; for 6h; Heating;

DOI:10.1002/chem.200305461

Reference yield:

→ 5-nitro-1,3-benzenedicarbonylchloride (13438-30-7)

Guidance literature:

Reference yield:

oxalyl dichloride (79-37-8) + 5-nitrobenzene-1,3-dicarboxylic acid (618-88-2) → 5-nitro-1,3-benzenedicarbonylchloride (13438-30-7)

Guidance literature:

In dichloromethane; N,N-dimethyl-formamide;

upstream raw materials:

5-nitrobenzene-1,3-dicarboxylic acid

oxalyl dichloride

Downstream raw materials:

1,3-bis<<(6-aminopyrid-2-yl)amino>carbonyl>-5-nitrobenzene

4-{3-[3-tert-butoxycarbonyl-1,1-bis-(2-tert-butoxycarbonyl-ethyl)-propylcarbamoyl]-5-nitro-benzoylamino}-4-(2-tert-butoxycarbonyl-ethyl)-heptanedioic acid di-tert-butyl ester

bis[8-[(tetrahydro-2H-pyran-2-yl)oxy]octyl] 5-nitroisophthalate

N,N'-bis[6-(3,3-dimethylbutyrylamino)pyridin-2-yl]-5-nitro-isophthalamide

Refernces

Rotaxanes capable of recognising chloride in aqueous media

10.1002/chem.201002076

The study presents the development of a series of eight new [2]rotaxane molecules, with a focus on the first sulfonamide interlocked system, designed to selectively recognize chloride anions in aqueous media. The research leverages a chloride-anion-templating synthetic pathway to create these [2]rotaxanes, whose three-dimensional interlocked-binding domains exhibit high chloride selectivity. The study utilizes 1H NMR spectroscopic titration to demonstrate the rotaxanes' chloride recognition capabilities and employs X-ray structural analysis and computational molecular dynamics simulations to elucidate the formation yields, anion binding affinities, and selectivity trends. The findings reveal that the rotaxanes can selectively bind chloride even in competitive aqueous solvent mixtures, with the binding affinity tunable through modifications such as electron-withdrawing substituents and charge increase. The research contributes to the advancement of anion recognition in supramolecular chemistry and has implications for nanotechnological applications.