<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:45:23 UTC</creation_date>
  <update_date>2026-08-25 18:30:59 UTC</update_date>
  <accession/>
  <common_name>(2,3-Dibromopropyl) (2,4,6-tribromophenyl) ether</common_name>
  <class>SmallMolecule</class>
  <description>(2,3-Dibromopropyl) (2,4,6-tribromophenyl) ether belongs to the phenol ethers, a class of benzenoids within the organic compounds. With an average molecular weight of 530.67 g/mol, (2,3-Dibromopropyl) (2,4,6-tribromophenyl) ether is a heavy molecule. Its chemical formula is C9H7Br5O.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>1,3,5-Tribromo-2-(2,3-dibromopropoxy)benzene</synonym>
  </synonyms>
  <chemical_formula>C9H7Br5O</chemical_formula>
  <average_molecular_weight>530.674</average_molecular_weight>
  <monisotopic_moleculate_weight>525.64138</monisotopic_moleculate_weight>
  <iupac_name>1,3,5-tribromo-2-(2,3-dibromopropoxy)benzene</iupac_name>
  <traditional_iupac>1,3,5-tribromo-2-(2,3-dibromopropoxy)benzene</traditional_iupac>
  <cas_registry_number>35109-60-5</cas_registry_number>
  <smiles>BrCC(Br)COC1=C(Br)C=C(Br)C=C1Br</smiles>
  <inchi>InChI=1S/C9H7Br5O/c10-3-6(12)4-15-9-7(13)1-5(11)2-8(9)14/h1-2,6H,3-4H2</inchi>
  <inchikey>QXWYPAKUEHGJSG-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Phenol ethers</class>
    <sub_class/>
    <direct_parent>Phenol ethers</direct_parent>
    <alternate_parents>
      <alternative_parent>Alkyl aryl ethers</alternative_parent>
      <alternative_parent>Alkyl bromides</alternative_parent>
      <alternative_parent>Aryl bromides</alternative_parent>
      <alternative_parent>Bromobenzenes</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organobromides</alternative_parent>
      <alternative_parent>Phenoxy compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Alkyl aryl ether</substituent>
      <substituent>Alkyl bromide</substituent>
      <substituent>Alkyl halide</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Aryl bromide</substituent>
      <substituent>Aryl halide</substituent>
      <substituent>Bromobenzene</substituent>
      <substituent>Ether</substituent>
      <substituent>Halobenzene</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocyclic benzene moiety</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organobromide</substituent>
      <substituent>Organohalogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Phenol ether</substituent>
      <substituent>Phenoxy 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>5.6</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>5.72</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-6.30</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.65e-04 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>5.88</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-4.9</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>1,3,5-tribromo-2-(2,3-dibromopropoxy)benzene</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>530.674</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>525.64138</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>BrCC(Br)COC1=C(Br)C=C(Br)C=C1Br</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C9H7Br5O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C9H7Br5O/c10-3-6(12)4-15-9-7(13)1-5(11)2-8(9)14/h1-2,6H,3-4H2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>QXWYPAKUEHGJSG-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>9.23</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>79.71</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>32.3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>4</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>
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    </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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  <pubchem_compound_id>118216</pubchem_compound_id>
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  <chemspider_id>105648</chemspider_id>
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