<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-22 04:33:38 UTC</creation_date>
  <update_date>2026-08-24 04:16:14 UTC</update_date>
  <accession/>
  <common_name>3,4-Dichlorophenylurea</common_name>
  <class>SmallMolecule</class>
  <description>3,4-Dichlorophenylurea is an organic compound with the chemical formula C7H6Cl2N2O and an average molecular weight of 205.04 g/mol. 3,4-Dichlorophenylurea belongs to the halobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. Within the broader chemical hierarchy, it is categorized under the superclass of benzenoids.

This compound has been identified in or released from six recorded sources. These sources include household cleaning and consumer products, specifically soap detergents. Additionally, it is associated with electrical and electronic equipment, including microphones, television systems, radio transmission systems, video games, and electric hearing aids.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>(3,4-dichlorophenyl)urea</synonym>
    <synonym>1-(3,4-Dichlorophenyl)urea</synonym>
  </synonyms>
  <chemical_formula>C7H6Cl2N2O</chemical_formula>
  <average_molecular_weight>205.04</average_molecular_weight>
  <monisotopic_moleculate_weight>203.9857182</monisotopic_moleculate_weight>
  <iupac_name>(3,4-dichlorophenyl)urea</iupac_name>
  <traditional_iupac>(3,4-dichlorophenyl)urea</traditional_iupac>
  <cas_registry_number>2327-02-8</cas_registry_number>
  <smiles>NC(=O)NC1=CC=C(Cl)C(Cl)=C1</smiles>
  <inchi>InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)</inchi>
  <inchikey>CYESCLHCWJKRKM-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>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Imines</alternative_parent>
      <alternative_parent>Isoureas</alternative_parent>
      <alternative_parent>Organochlorides</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>1,2-dichlorobenzene</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Aryl chloride</substituent>
      <substituent>Aryl halide</substituent>
      <substituent>Carboximidic acid derivative</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Imine</substituent>
      <substituent>Isourea</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organochloride</substituent>
      <substituent>Organohalogen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>dichlorobenzene</descriptor>
      <descriptor>ureas</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>2.6</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.35</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.84</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.99e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.09</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>13.45</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-3.6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>(3,4-dichlorophenyl)urea</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>205.04</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>203.9857182</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>NC(=O)NC1=CC=C(Cl)C(Cl)=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C7H6Cl2N2O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>CYESCLHCWJKRKM-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>55.12</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>49.21</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>18.28</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>2</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>
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  <hmdb_id/>
  <pubchem_compound_id>16854</pubchem_compound_id>
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  <chemspider_id>15972</chemspider_id>
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</compound>
