<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 05:01:46 UTC</creation_date>
  <update_date>2026-08-23 09:03:30 UTC</update_date>
  <accession/>
  <common_name>Benzene, 2,4-dichloro-1-nitro-</common_name>
  <class>SmallMolecule</class>
  <description>Benzene, 2,4-dichloro-1-nitro- (C6H3Cl2NO2) is an organic compound with an average molecular weight of 192.00 g/mol. Benzene, 2,4-dichloro-1-nitro- belongs to the nitrobenzenes, a subclass of benzene and substituted derivatives within the organic compounds.

The compound is found in or released from 20 recorded sources. Within drinking water and water supply, it is present in tap water, bottled water, desalinated water, and drinking water. It occurs in aquatic systems and sediments, including seawater, freshwater, surface water, and groundwater. In the sectors of wastewater, sanitation, and biosolids, it is identified in mine wastewater, industrial wastewater, wastewater treatment effluent, and unspecified wastewater. Additionally, the compound is associated with appliances, HVAC, and refrigerants, specifically water heaters and water coolers. It is also found in marine, shipping, and aquaculture sources such as bilge water and ballast water, as well as in irrigation water used for agriculture and land management. Three more sectors have also recorded the presence of this compound. Recorded exposure routes for Benzene, 2,4-dichloro-1-nitro- include oral, inhalation, and touch.</description>
  <categories/>
  <types>
    <type>PMT</type>
  </types>
  <synonyms>
    <synonym>1,3-dichloro-4-nitrobenzene</synonym>
    <synonym>2,4-Dichloronitrobenzene</synonym>
  </synonyms>
  <chemical_formula>C6H3Cl2NO2</chemical_formula>
  <average_molecular_weight>192.0</average_molecular_weight>
  <monisotopic_moleculate_weight>190.9540837</monisotopic_moleculate_weight>
  <iupac_name>2,4-dichloro-1-nitrobenzene</iupac_name>
  <traditional_iupac>2,4-dichloronitrobenzene</traditional_iupac>
  <cas_registry_number>611-06-3</cas_registry_number>
  <smiles>ClC1=CC(Cl)=C(C=C1)N(=O)=O</smiles>
  <inchi>InChI=1S/C6H3Cl2NO2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H</inchi>
  <inchikey>QUIMTLZDMCNYGY-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Nitrobenzenes</sub_class>
    <direct_parent>Nitrobenzenes</direct_parent>
    <alternate_parents>
      <alternative_parent>Aryl chlorides</alternative_parent>
      <alternative_parent>Dichlorobenzenes</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Nitroaromatic compounds</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organic oxoazanium compounds</alternative_parent>
      <alternative_parent>Organochlorides</alternative_parent>
      <alternative_parent>Organonitrogen compounds</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Propargyl-type 1,3-dipolar organic compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>1,3-dichlorobenzene</substituent>
      <substituent>Allyl-type 1,3-dipolar organic compound</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Aryl chloride</substituent>
      <substituent>Aryl halide</substituent>
      <substituent>C-nitro compound</substituent>
      <substituent>Chlorobenzene</substituent>
      <substituent>Halobenzene</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Nitroaromatic compound</substituent>
      <substituent>Nitrobenzene</substituent>
      <substituent>Organic 1,3-dipolar compound</substituent>
      <substituent>Organic nitro compound</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxoazanium</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organochloride</substituent>
      <substituent>Organohalogen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Propargyl-type 1,3-dipolar organic compound</substituent>
    </substituents>
    <molecular_framework>Aromatic 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>3.1</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.07</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.62</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>4.60e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>3.12</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2,4-dichloro-1-nitrobenzene</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>192.0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>190.9540837</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>ClC1=CC(Cl)=C(C=C1)N(=O)=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C6H3Cl2NO2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C6H3Cl2NO2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>QUIMTLZDMCNYGY-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>45.82</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>42.99</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>15.57</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>1</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>
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  <symptoms/>
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  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>11899</pubchem_compound_id>
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  <chemspider_id>21106035</chemspider_id>
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</compound>
