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Related Concept Videos

Reactions at the Benzylic Position: Halogenation01:11

Reactions at the Benzylic Position: Halogenation

Benzylic halogenation takes place under conditions that favor radical reactions such as heat, light, or a free radical initiator like peroxide.
Electrophilic Aromatic Substitution: Chlorination and Bromination of Benzene01:15

Electrophilic Aromatic Substitution: Chlorination and Bromination of Benzene

Chlorination and bromination are important classes of electrophilic aromatic substitutions, where benzene reacts with chlorine or bromine in the presence of a Lewis acid catalyst to give halogenated substitution products. A Lewis acid such as aluminium chloride or ferric chloride catalyzes the chlorination, and ferric bromide catalyzes the bromination reactions. During the bromination of alkenes, bromine polarizes and becomes electrophilic. However, in the bromination of benzene, the bromine...
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Electrophilic Aromatic Substitution: Nitration of Benzene

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Hydrolysis of Chlorobenzene to Phenol: Dow Process01:10

Hydrolysis of Chlorobenzene to Phenol: Dow Process

Simple aryl halides do not react with nucleophiles under normal conditions. However, the reaction can proceed under drastic conditions involving high temperatures and high pressure to give the substituted products. For example, chlorobenzene is converted to phenol using aqueous sodium hydroxide at 350 °C under high pressure by the Dow process. The reaction follows an elimination-addition mechanism involving a benzyne intermediate. Here, the chloride ion is eliminated to generate the benzyne...
NMR Spectroscopy of Benzene Derivatives01:37

NMR Spectroscopy of Benzene Derivatives

Simple unsubstituted benzene has six aromatic protons, all chemically equivalent. Therefore, benzene exhibits only a singlet peak at δ 7.3 ppm in the 1H NMR spectrum. The observed shift is far downfield because the aromatic ring current strongly deshields the protons. Any substitution on the benzene ring makes the aromatic protons nonequivalent, and the protons split each other. The peak is, therefore, no longer a singlet and the splitting pattern and their associated coupling constants depend...
Nomenclature of Aromatic Compounds with Multiple Substituents01:11

Nomenclature of Aromatic Compounds with Multiple Substituents

When more than one substituent is present on the benzene ring, the IUPAC nomenclature depends on the number of substituents present.
For disubstituted benzene derivatives, with two groups attached to the benzene ring, three constitutional isomers are possible. For example, consider dimethyl benzene, often called xylene, where the second methyl group can be substituted at the second, third, or fourth carbon. The relative position of the substituents is represented by prefixes ortho, meta, or...

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2,4,6-Trinitro-phenyl 4-chloro-benzoate.

Rodolfo Moreno-Fuquen1, Fabricio Mosquera, Javier Ellena

  • 1Departamento de Química - Facultad de Ciencias, Universidad del Valle, Apartado 25360, Santiago de Cali, Colombia.

Acta Crystallographica. Section E, Structure Reports Online
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Summary

This study details the crystal structure of a chlorinated benzoate derivative. Molecular analysis reveals specific dihedral angles between its aromatic rings and nitro groups, indicating a non-planar conformation.

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Area of Science:

  • Crystallography
  • Organic Chemistry
  • Molecular Structure

Background:

  • Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
  • Benzoate derivatives are important compounds with diverse applications.

Purpose of the Study:

  • To elucidate the detailed molecular structure and intermolecular interactions of a specific chlorinated benzoate derivative.
  • To quantify the spatial arrangement of functional groups within the molecule.

Main Methods:

  • Single-crystal X-ray diffraction was employed to determine the molecular structure.
  • Analysis of dihedral angles and bond parameters provided insights into the molecule's conformation.
  • Hydrogen bonding interactions in the crystal lattice were identified.

Main Results:

  • The crystal structure of C13H6ClN3O8 was determined, revealing a dihedral angle of 63.46° between the benzene rings.
  • Specific dihedral angles were quantified for nitro groups relative to the benzene ring and the ester moiety.
  • The ester group was found to be nearly planar, with significant dihedral angles to the substituted benzene rings.
  • One nitro group exhibited disorder, refined over two sites with occupancies of 0.61 and 0.39.
  • Weak C-H⋯O hydrogen bonds link molecules into a 3D network.

Conclusions:

  • The study provides precise structural data for a chlorinated benzoate derivative.
  • The observed non-planar conformation and intermolecular interactions influence the compound's solid-state packing.
  • This detailed structural information can aid in understanding the chemical behavior of related compounds.