<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:49:10 UTC</creation_date>
  <update_date>2026-08-23 12:40:33 UTC</update_date>
  <accession/>
  <common_name>Benzenamine, 4-fluoro-</common_name>
  <class>SmallMolecule</class>
  <description>Benzenamine, 4-fluoro- is an organic compound with the chemical formula C6H6FN and an average molecular weight of 111.12 g/mol. Benzenamine, 4-fluoro- belongs to the aniline and substituted anilines, a subclass of benzene and substituted derivatives within the organic compounds.

This compound is found in or released from 26 recorded sources across several sectors. These include electrical and electronic equipment, specifically video games, fixed capacitors and their manufacture, hybrid capacitors, electrodes, and conductors or conductive bodies characterised by the conductive materials. It is also identified in appliances, HVAC, and refrigerants, such as water heaters and water coolers. In marine, shipping, and aquaculture sectors, the compound is present in bilge water and ballast water. 

Environmental presence is further noted in aquatic systems and sediments, including seawater, freshwater, groundwater, and surface water. It is found in drinking water and water supply sources, encompassing bottled water, tap water, desalinated water, and drinking water. Additionally, the compound appears in wastewater, sanitation, and biosolids, including mine wastewater, industrial wastewater, wastewater treatment effluent, and unspecified wastewater. There are five more sectors where the compound is recorded. Recorded exposure routes for benzenamine, 4-fluoro- include oral, inhalation, and touch.</description>
  <categories/>
  <types>
    <type>PMT</type>
  </types>
  <synonyms>
    <synonym>4-Fluoroaniline</synonym>
    <synonym>4-fluoroaniline</synonym>
  </synonyms>
  <chemical_formula>C6H6FN</chemical_formula>
  <average_molecular_weight>111.119</average_molecular_weight>
  <monisotopic_moleculate_weight>111.04842736</monisotopic_moleculate_weight>
  <iupac_name>4-fluoroaniline</iupac_name>
  <traditional_iupac>4-fluoroaniline</traditional_iupac>
  <cas_registry_number>371-40-4</cas_registry_number>
  <smiles>NC1=CC=C(F)C=C1</smiles>
  <inchi>InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2</inchi>
  <inchikey>KRZCOLNOCZKSDF-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Aniline and substituted anilines</sub_class>
    <direct_parent>Aniline and substituted anilines</direct_parent>
    <alternate_parents>
      <alternative_parent>Aryl fluorides</alternative_parent>
      <alternative_parent>Fluorobenzenes</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organofluorides</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Primary amines</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Amine</substituent>
      <substituent>Aniline or substituted anilines</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Aryl fluoride</substituent>
      <substituent>Aryl halide</substituent>
      <substituent>Fluorobenzene</substituent>
      <substituent>Halobenzene</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organofluoride</substituent>
      <substituent>Organohalogen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Primary amine</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>fluoroaniline</descriptor>
      <descriptor>primary arylamine</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>1.1</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>1.26</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.71</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.15e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>1.29</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>3.8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>4-fluoroaniline</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>111.119</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>111.04842736</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>NC1=CC=C(F)C=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C6H6FN</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>KRZCOLNOCZKSDF-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>26.02</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>30.97</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>10.39</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>1</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/>
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  <use_source/>
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  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>9731</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>9349</chemspider_id>
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</compound>
