<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 04:58:47 UTC</creation_date>
  <update_date>2026-08-24 04:14:06 UTC</update_date>
  <accession/>
  <common_name>Toluene, 2,4-dichloro-</common_name>
  <class>SmallMolecule</class>
  <description>Toluene, 2,4-dichloro- is an organic compound with the chemical formula C7H6Cl2 and an average molecular weight of 161.03 g/mol. Toluene, 2,4-dichloro- belongs to the halobenzenes, a subclass of benzene and substituted derivatives within the organic compounds.

This compound is found in or released from 30 recorded sources across multiple sectors. These include electrical and electronic equipment, such as antennas, conductors or conductive bodies characterised by the conductive materials, electric switches, electrodes, fixed capacitors and their manufacture, and three additional sources. It is detected in drinking water and water supply systems, including tap water, bottled water, desalinated water, and drinking water. Within aquatic systems and sediments, it is present in groundwater, surface water, seawater, and freshwater.

The compound is also associated with wastewater, sanitation and biosolids, specifically appearing in industrial wastewater, mine wastewater, wastewater treatment effluent, and unspecified wastewater. Other sources include appliances, HVAC and refrigerants, such as water heaters and water coolers, as well as marine, shipping and aquaculture sources like bilge water and ballast water. It is found in five more sectors. Recorded exposure routes for Toluene, 2,4-dichloro- include oral, inhalation, and touch.</description>
  <categories/>
  <types>
    <type>PMT</type>
  </types>
  <synonyms>
    <synonym>2,4-dichloro-1-methylbenzene</synonym>
    <synonym>2,4-dichlorotoluene</synonym>
    <synonym>2,4-Dichlorotoluene</synonym>
  </synonyms>
  <chemical_formula>C7H6Cl2</chemical_formula>
  <average_molecular_weight>161.03</average_molecular_weight>
  <monisotopic_moleculate_weight>159.9846556</monisotopic_moleculate_weight>
  <iupac_name>2,4-dichloro-1-methylbenzene</iupac_name>
  <traditional_iupac>2,4-dichlorotoluene</traditional_iupac>
  <cas_registry_number>95-73-8</cas_registry_number>
  <smiles>CC1=C(Cl)C=C(Cl)C=C1</smiles>
  <inchi>InChI=1S/C7H6Cl2/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3</inchi>
  <inchikey>FUNUTBJJKQIVSY-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>Organochlorides</alternative_parent>
      <alternative_parent>Toluenes</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>1,3-dichlorobenzene</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Aryl chloride</substituent>
      <substituent>Aryl halide</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organochloride</substituent>
      <substituent>Organohalogen compound</substituent>
      <substituent>Toluene</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>a chloroaromatic compound</descriptor>
      <descriptor>dichlorobenzene</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>4.2</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.95</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.60</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>4.02e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>3.69</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2,4-dichloro-1-methylbenzene</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>161.03</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>159.9846556</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC1=C(Cl)C=C(Cl)C=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C7H6Cl2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C7H6Cl2/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>FUNUTBJJKQIVSY-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>40.71</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>15.34</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>0</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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  <metabolism/>
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  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
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  <symptoms/>
  <treatment/>
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  <hmdb_id/>
  <pubchem_compound_id>7254</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>21111905</chemspider_id>
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</compound>
