<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:54:52 UTC</creation_date>
  <update_date>2026-08-24 00:54:07 UTC</update_date>
  <accession/>
  <common_name>1,4-Benzenedicarbonyl dichloride</common_name>
  <class>SmallMolecule</class>
  <description>1,4-Benzenedicarbonyl dichloride (C7H4Cl2O) is a chemical compound with an average molecular weight of 175.01 g/mol. 1,4-Benzenedicarbonyl dichloride belongs to the halobenzenes, a subclass of benzene and substituted derivatives within the organic compounds.

This compound has been identified in or released from 17 recorded sources. These sources include household cleaning and consumer products, specifically soap detergents and perfumes within detergents and soaps. It is also associated with food, food processing and cookware, including food preservation and fermentation processes for beer, as well as the preparation of wine or sparkling wine. In the sector of building and construction, it is linked to tents or canopies. Additionally, it is found in drinking water and water supply. Within electrical and electronic equipment, the compound is related to electrodes, fixed capacitors and their manufacture, antennas, coils, conductors or conductive bodies characterised by the conductive materials, and five other sources. The recorded route of exposure for 1,4-benzenedicarbonyl dichloride is oral.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>terephthaloyl dichloride</synonym>
  </synonyms>
  <chemical_formula>C7H4Cl2O</chemical_formula>
  <average_molecular_weight>175.01</average_molecular_weight>
  <monisotopic_moleculate_weight>173.9639201</monisotopic_moleculate_weight>
  <iupac_name>2,5-dichlorobenzaldehyde</iupac_name>
  <traditional_iupac>2,5-dichloro-benzaldehyde</traditional_iupac>
  <cas_registry_number>100-20-9</cas_registry_number>
  <smiles>ClC1=CC=C(Cl)C(C=O)=C1</smiles>
  <inchi>InChI=1S/C7H4Cl2O/c8-6-1-2-7(9)5(3-6)4-10/h1-4H</inchi>
  <inchikey>BUXHYMZMVMNDMG-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Halobenzenes</sub_class>
    <direct_parent>Dichlorobenzenes</direct_parent>
    <alternate_parents>
      <alternative_parent>Aryl chlorides</alternative_parent>
      <alternative_parent>Benzaldehydes</alternative_parent>
      <alternative_parent>Benzoyl derivatives</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organochlorides</alternative_parent>
      <alternative_parent>Vinylogous halides</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>1,4-dichlorobenzene</substituent>
      <substituent>Aldehyde</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Aryl chloride</substituent>
      <substituent>Aryl halide</substituent>
      <substituent>Aryl-aldehyde</substituent>
      <substituent>Benzaldehyde</substituent>
      <substituent>Benzoyl</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organochloride</substituent>
      <substituent>Organohalogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Vinylogous halide</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>a chloroaromatic compound</descriptor>
    </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>2.9</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.87</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.83</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.60e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.89</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-7.2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2,5-dichlorobenzaldehyde</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>175.01</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>173.9639201</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>ClC1=CC=C(Cl)C(C=O)=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C7H4Cl2O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C7H4Cl2O/c8-6-1-2-7(9)5(3-6)4-10/h1-4H</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>BUXHYMZMVMNDMG-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>17.07</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>42.25</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>15.4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>1</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/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f72254e4078&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>7488</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>7207</chemspider_id>
  <kegg_id/>
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  <chebi_id/>
  <biocyc_id/>
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  <wikipidia/>
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</compound>
