<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 05:02:55 UTC</creation_date>
  <update_date>2026-08-19 04:35:34 UTC</update_date>
  <accession/>
  <common_name>1,1'-Biphenyl, 4,4'-bis(chloromethyl)-</common_name>
  <class>SmallMolecule</class>
  <description>1,1'-Biphenyl, 4,4'-bis(chloromethyl)- is an organic compound with the chemical formula C14H12Cl2 and an average molecular weight of 251.15 g/mol. 1,1'-Biphenyl, 4,4'-bis(chloromethyl)- belongs to the biphenyls and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is further classified under the superclass of benzenoids.

The compound is associated with 13 recorded sources of release or presence. These sources include various types of electrical and electronic equipment, specifically communication cables or conductors, electric switches, discharge lamps, gas filled discharge tubes with solid cathode, adjustable resistors, and five additional items. Furthermore, it is found in household items such as key rings and within household cleaning and consumer products, including cigar cigarettes and other smoking requisites.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C14H12Cl2</chemical_formula>
  <average_molecular_weight>251.15</average_molecular_weight>
  <monisotopic_moleculate_weight>250.0316058</monisotopic_moleculate_weight>
  <iupac_name>4,4'-bis(chloromethyl)-1,1'-biphenyl</iupac_name>
  <traditional_iupac>4,4'-bis(chloromethyl)-1,1'-biphenyl</traditional_iupac>
  <cas_registry_number>1667-10-3</cas_registry_number>
  <smiles>ClCC1=CC=C(C=C1)C1=CC=C(CCl)C=C1</smiles>
  <inchi>InChI=1S/C14H12Cl2/c15-9-11-1-5-13(6-2-11)14-7-3-12(10-16)4-8-14/h1-8H,9-10H2</inchi>
  <inchikey>INZDTEICWPZYJM-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Biphenyls and derivatives</sub_class>
    <direct_parent>Biphenyls and derivatives</direct_parent>
    <alternate_parents>
      <alternative_parent>Alkyl chlorides</alternative_parent>
      <alternative_parent>Benzyl chlorides</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organochlorides</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Alkyl chloride</substituent>
      <substituent>Alkyl halide</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Benzyl chloride</substituent>
      <substituent>Benzyl halide</substituent>
      <substituent>Biphenyl</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organochloride</substituent>
      <substituent>Organohalogen 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>5.1</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>4.76</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-6.31</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.23e-04 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>4.79</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>4,4'-bis(chloromethyl)-1,1'-biphenyl</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>251.15</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>250.0316058</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>ClCC1=CC=C(C=C1)C1=CC=C(CCl)C=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C14H12Cl2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C14H12Cl2/c15-9-11-1-5-13(6-2-11)14-7-3-12(10-16)4-8-14/h1-8H,9-10H2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>INZDTEICWPZYJM-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>70.93</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>26.77</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>3</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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  <symptoms/>
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  <hmdb_id/>
  <pubchem_compound_id>74275</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>66881</chemspider_id>
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