118-97-8 | 4-Chloro-3,5-dinitrobenzoic acid

Packsize	Purity	Availability	Price	Discounted Price
1g	95%	in stock	$15.00	$10.00
5g	95%	in stock	$16.00	$11.00
25g	95%	in stock	$33.00	$23.00
100g	95%	in stock	$73.00	$51.00
250g	95%	in stock	$160.00	$112.00
500g	95%	in stock	$177.00	$124.00

Description

• Catalog Number: AD36710
• Chemical Name: 4-Chloro-3,5-dinitrobenzoic acid
• CAS Number: 118-97-8
• Molecular Formula: C7H3ClN2O6
• Molecular Weight: 246.5615
• MDL Number: MFCD00007080
• SMILES: [O-][N+](=O)c1cc(cc(c1Cl)[N+](=O)[O-])C(=O)O
• NSC Number: 76583

Computed Properties

• Complexity: 300
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 16
• Hydrogen Bond Acceptor Count: 6
• Hydrogen Bond Donor Count: 1
• Rotatable Bond Count: 1
• XLogP3: 2.5

Upstream Synthesis Route

3,5-Dinitro-4-chlorobenzoic acid is a versatile compound with significant applications in chemical synthesis. This compound is commonly used as a building block in the synthesis of various pharmaceuticals, agrochemicals, and organic compounds. Its unique chemical properties make it a key intermediate in the production of dyes, pigments, and corrosion inhibitors in industrial settings. Additionally, 3,5-Dinitro-4-chlorobenzoic acid is frequently employed as a starting material for the preparation of complex molecules in medicinal chemistry research, due to its ability to undergo various functional group transformations. Its strategic placement of nitro and chloro substituents enables diverse reactions, such as nucleophilic substitutions, aromatic substitutions, and cross-coupling reactions, leading to the creation of novel compounds with potentially valuable biological activities.

Literature

• The spectroscopic (FT-Raman, FT-IR, UV and NMR), molecular electrostatic potential, polarizability and hyperpolarizability, NBO and HOMO-LUMO analysis of monomeric and dimeric structures of 4-chloro-3,5-dinitrobenzoic acid.

  Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20120701

• Chemotaxis of Burkholderia sp. strain SJ98 towards chloronitroaromatic compounds that it can metabolise.

  BMC microbiology 20120101

• Methyl 2-(4-chloro-3,5-dinitro-benz-amido)-acetate.

  Acta crystallographica. Section E, Structure reports online 20111201

• Isopropyl 4-chloro-3,5-dinitro-benzoate.

  Acta crystallographica. Section E, Structure reports online 20101101

• Physicochemical and toxicological studies on 4-chloro-3,5-dinitrobenzoic acid in aqueous solutions.

  Environmental toxicology and chemistry 20040501

• Degradation of nitroaromatic compounds by the UV-H2O2 process using polychromatic radiation sources.

  Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology 20020701