<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:55:28 UTC</creation_date>
  <update_date>2026-08-23 11:20:31 UTC</update_date>
  <accession/>
  <common_name>Benzene, fluoro-</common_name>
  <class>SmallMolecule</class>
  <description>Benzene, fluoro- is an organic compound with the formula C6H5F and an average molecular weight of 96.10 g/mol. Benzene, fluoro- belongs to the halobenzenes, a subclass of benzene and substituted derivatives within the organic compounds.

This substance is found in or released from 25 recorded sources. These sources include electrical and electronic equipment, such as antennas, auxiliary devices, conductors or conductive bodies characterised by the conductive materials, cores yokes or armatures, and electric switches. It is also associated with household cleaning and consumer products, including bleaching agents, cigar cigarettes, pipe accessories, soap detergents, and perfumes within detergents and soaps. Additionally, the compound is linked to food, food processing and cookware, specifically in the preparation of vinegar, food preservation, and fermentation processes for beer. It has also been identified in drinking water and water supply. The recorded exposure route for this compound is oral.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>fluorobenzene</synonym>
    <synonym>Fluorobenzene</synonym>
  </synonyms>
  <chemical_formula>C6H5F</chemical_formula>
  <average_molecular_weight>96.104</average_molecular_weight>
  <monisotopic_moleculate_weight>96.037528324</monisotopic_moleculate_weight>
  <iupac_name>fluorobenzene</iupac_name>
  <traditional_iupac>fluorobenzene</traditional_iupac>
  <cas_registry_number>462-06-6</cas_registry_number>
  <smiles>FC1=CC=CC=C1</smiles>
  <inchi>InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H</inchi>
  <inchikey>PYLWMHQQBFSUBP-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>Fluorobenzenes</direct_parent>
    <alternate_parents>
      <alternative_parent>Aryl fluorides</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Hydrofluorocarbons</alternative_parent>
      <alternative_parent>Organofluorides</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Aryl fluoride</substituent>
      <substituent>Aryl halide</substituent>
      <substituent>Fluorobenzene</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Hydrofluorocarbon</substituent>
      <substituent>Organofluoride</substituent>
      <substituent>Organohalogen compound</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>a small molecule</descriptor>
      <descriptor>monofluorobenzenes</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>2.3</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.18</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.41</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.76e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.12</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>fluorobenzene</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>96.104</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>96.037528324</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>FC1=CC=CC=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C6H5F</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>PYLWMHQQBFSUBP-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>26.27</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>9</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/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f721ff29c50&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>10008</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>9614</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
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  <chebi_id/>
  <biocyc_id/>
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  <wikipidia/>
  <general_references/>
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</compound>
