<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-25 02:34:18 UTC</creation_date>
  <update_date>2026-08-23 03:20:26 UTC</update_date>
  <accession/>
  <common_name>2,3,4,5-Tetrachloro-o-quinone</common_name>
  <class>SmallMolecule</class>
  <description>2,3,4,5-Tetrachloro-o-quinone is an organic compound with the formula C6Cl4O2 and an average molecular weight of 245.86 g/mol. 2,3,4,5-Tetrachloro-o-quinone belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. This substance is found in or released from one recorded source, which is electrical and electronic equipment specifically amplifiers.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>o-Chloranil</synonym>
  </synonyms>
  <chemical_formula>C6Cl4O2</chemical_formula>
  <average_molecular_weight>245.86</average_molecular_weight>
  <monisotopic_moleculate_weight>243.86524</monisotopic_moleculate_weight>
  <iupac_name>tetrachlorocyclohexa-3,5-diene-1,2-dione</iupac_name>
  <traditional_iupac>tetrachlorocyclohexa-3,5-diene-1,2-dione</traditional_iupac>
  <cas_registry_number>2435-53-2</cas_registry_number>
  <smiles>ClC1=C(Cl)C(=O)C(=O)C(Cl)=C1Cl</smiles>
  <inchi>InChI=1S/C6Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9</inchi>
  <inchikey>VRGCYEIGVVTZCC-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic oxygen compounds</super_class>
    <class>Organooxygen compounds</class>
    <sub_class>Carbonyl compounds</sub_class>
    <direct_parent>O-benzoquinones</direct_parent>
    <alternate_parents>
      <alternative_parent>Alpha-chloroketones</alternative_parent>
      <alternative_parent>Chloroalkenes</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organochlorides</alternative_parent>
      <alternative_parent>Vinyl chlorides</alternative_parent>
      <alternative_parent>Vinylogous halides</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic homomonocyclic compound</substituent>
      <substituent>Alpha-chloroketone</substituent>
      <substituent>Alpha-haloketone</substituent>
      <substituent>Chloroalkene</substituent>
      <substituent>Haloalkene</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>O-benzoquinone</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organochloride</substituent>
      <substituent>Organohalogen compound</substituent>
      <substituent>Vinyl chloride</substituent>
      <substituent>Vinyl halide</substituent>
      <substituent>Vinylogous halide</substituent>
    </substituents>
    <molecular_framework>Aliphatic homomonocyclic compounds</molecular_framework>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>2.7</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.90</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-5.06</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.13e-03 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.58</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>tetrachlorocyclohexa-3,5-diene-1,2-dione</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>245.86</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>243.86524</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>ClC1=C(Cl)C(=O)C(=O)C(Cl)=C1Cl</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C6Cl4O2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C6Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>VRGCYEIGVVTZCC-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>34.14</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>50.19</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>18.3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
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  <hmdb_id/>
  <pubchem_compound_id>73252</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>66004</chemspider_id>
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</compound>
