<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2011-09-21 01:58:08 UTC</creation_date>
  <update_date>2015-07-21 06:59:46 UTC</update_date>
  <accession>FDB029592</accession>
  <name>1,3-Dichloropropene</name>
  <description>1,3-Dichloropropene, also known as Telone or simply 1,3-D, is a colorless liquid with a sweet smell. It exists as a mixture of the geometric isomers cis-1,3-dichloropropene and trans-1,3-dichloropropene. It dissolves in water and evaporates easily. It is used mainly in farming as a pesticide, specifically as a preplant fumigant and nematicide. It widely used in the US and other countries, but in the process of being phased out in the European Union. [HMDB]</description>
  <synonyms>
    <synonym>«gamma»-chloroallyl chloride</synonym>
    <synonym>(1E)-1,3-Dichloro-1-propene</synonym>
    <synonym>(1E)-1,3-dichloroprop-1-ene</synonym>
    <synonym>(alpha,gamma)-Dichloropropylene</synonym>
    <synonym>(alpha)-Chloroallyl chloride</synonym>
    <synonym>(beta)-Epidichlorohydrin cis-trans</synonym>
    <synonym>(E)-1,3-Dichloro-1-propene</synonym>
    <synonym>(E)-1,3-Dichloropropene</synonym>
    <synonym>(gamma)-Chloroallyl chloride</synonym>
    <synonym>1, 3-Dichloropropene</synonym>
    <synonym>1,3-D, Dorlone</synonym>
    <synonym>1,3-Dichlopropene</synonym>
    <synonym>1,3-Dichloro-1-Propene</synonym>
    <synonym>1,3-dichloro-1-propene (ACD/Name 4.0)</synonym>
    <synonym>1,3-Dichloro-1-propylene</synonym>
    <synonym>1,3-Dichloro-2-propene</synonym>
    <synonym>1,3-Dichloroprop-1-ene</synonym>
    <synonym>1,3-Dichloropropene (mixed isomers)</synonym>
    <synonym>1,3-Dichloropropene (mixed)</synonym>
    <synonym>1,3-Dichloropropene (technical grade)</synonym>
    <synonym>1,3-DICHLOROPROPENE (TELONE II)</synonym>
    <synonym>1,3-Dichloropropene [BSI:ISO]</synonym>
    <synonym>1,3-Dichloropropene-1</synonym>
    <synonym>1,3-Dichloropropylene</synonym>
    <synonym>2,3-DICHLOROPROPENE</synonym>
    <synonym>3-Chloroallyl chloride</synonym>
    <synonym>3-Chloropropenyl chloride</synonym>
    <synonym>3-dichloropropylene</synonym>
    <synonym>a-chloroallyl chloride</synonym>
    <synonym>a,«gamma»-dichloropropylene</synonym>
    <synonym>Alpha-chloroallyl chloride</synonym>
    <synonym>Alpha-chloroallylchloride</synonym>
    <synonym>Alpha,gamma-dichloropropylene</synonym>
    <synonym>Anema</synonym>
    <synonym>b-epidichlorohydrin cis-trans</synonym>
    <synonym>Chloroallyl chloride</synonym>
    <synonym>Chloroallylchloride</synonym>
    <synonym>Chloroorpropenyl chloride</synonym>
    <synonym>Chloropropenyl chloride</synonym>
    <synonym>Cis-dichloropropene</synonym>
    <synonym>D-D 92</synonym>
    <synonym>D-d mixture</synonym>
    <synonym>Dedisol</synonym>
    <synonym>Di-trapex CP</synonym>
    <synonym>Dichloro-1,3 propene</synonym>
    <synonym>Dichloro-1,3 propene [ISO-French]</synonym>
    <synonym>Dichloropropene</synonym>
    <synonym>Dichloropropene, 1,3- (Telone II)</synonym>
    <synonym>Dorlone</synonym>
    <synonym>Dorlone II</synonym>
    <synonym>E-1,3-Dichloropropene</synonym>
    <synonym>Gamma-chloroallyl chloride</synonym>
    <synonym>Gamma-chloroallylchloride</synonym>
    <synonym>Nematox</synonym>
    <synonym>Nemex</synonym>
    <synonym>Sepisol</synonym>
    <synonym>Sjpdadfhruf`d`</synonym>
    <synonym>Telone</synonym>
    <synonym>Telone (van)</synonym>
    <synonym>Telone 2000</synonym>
    <synonym>Telone c</synonym>
    <synonym>Telone C17</synonym>
    <synonym>Telone ec</synonym>
    <synonym>Telone II</synonym>
    <synonym>Telone II soil fumigant</synonym>
    <synonym>Telone II-b</synonym>
    <synonym>Telone IIr</synonym>
    <synonym>trans-1,3-Dichloro-1-propene</synonym>
    <synonym>trans-1,3-Dichloropropene</synonym>
    <synonym>trans-1,3-Dichloropropylene</synonym>
    <synonym>trans-3-Chloroallyl chloride</synonym>
    <synonym>Trans-telone</synonym>
    <synonym>Tri-form</synonym>
    <synonym>Vidden d</synonym>
    <synonym>Vorlex 201</synonym>
    <synonym>Zoba eg</synonym>
  </synonyms>
  <chemical_formula>C3H4Cl2</chemical_formula>
  <average_molecular_weight>110.97</average_molecular_weight>
  <monisotopic_moleculate_weight>109.969005542</monisotopic_moleculate_weight>
  <iupac_name>(1E)-1,3-dichloroprop-1-ene</iupac_name>
  <traditional_iupac>trans-1,3-dichloropropene</traditional_iupac>
  <cas_registry_number>542-75-6</cas_registry_number>
  <smiles>ClC\C=C\Cl</smiles>
  <inchi>InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+</inchi>
  <inchikey>UOORRWUZONOOLO-OWOJBTEDSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as vinyl chlorides. These are vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom.</description>
    <direct_parent>Vinyl chlorides</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organohalogen compounds</super_class>
    <class>Vinyl halides</class>
    <sub_class>Vinyl chlorides</sub_class>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Alkyl chlorides</alternative_parent>
      <alternative_parent>Chloroalkenes</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organochlorides</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkyl chloride</substituent>
      <substituent>Alkyl halide</substituent>
      <substituent>Chloroalkene</substituent>
      <substituent>Haloalkene</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organochloride</substituent>
      <substituent>Vinyl chloride</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>1,3-dichloropropene</external_descriptor>
      <external_descriptor>Nematicides</external_descriptor>
      <external_descriptor>chloroalkene</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state>Liquid</state>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.07</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.68</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.30e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>1.88</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>(1E)-1,3-dichloroprop-1-ene</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>110.97</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>109.969005542</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>ClC\C=C\Cl</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C3H4Cl2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>UOORRWUZONOOLO-OWOJBTEDSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>25.28</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>9.76</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>1</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>
  <pathways>
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    <reference>#&lt;Reference:0x000055ce32172b80&gt;</reference>
    <reference>#&lt;Reference:0x000055ce321729c8&gt;</reference>
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