<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-22 04:15:19 UTC</creation_date>
  <update_date>2026-05-14 19:07:07 UTC</update_date>
  <accession/>
  <common_name>4-Chloro-3,5-dimethylphenol</common_name>
  <class>SmallMolecule</class>
  <description>4-Chloro-3,5-dimethylphenol is an organic compound with the formula C8H9ClO and an average molecular weight of 156.61 g/mol. 4-Chloro-3,5-dimethylphenol belongs to the cresols, a subclass of phenols within the organic compounds. In industrial applications, the compound is utilized as a biocide, fragrance, and preservative.

The compound is identified in 20 recorded sources across various sectors. Within healthcare, pharmaceuticals, and veterinary products, it is used in antiseptics and disinfectants. Its application in agriculture and land management includes use in pesticides, while in food, food processing, and cookware, it is found in food contact materials, food preservation, and the processing of meats. It is also recorded in drinking water and water supply systems. Household cleaning and consumer products containing the compound include bleaching agents, soap detergents, perfumes within detergents and soaps, pipe accessories, and non-electric simulated smoking devices. Additionally, it is found in electrical and electronic equipment, specifically in electrodes, gas-filled discharge tubes with solid cathode, auxiliary devices, conductors or conductive bodies characterized by the conductive materials, and electrically stimulated smoking devices. Recorded exposure routes for 4-Chloro-3,5-dimethylphenol include oral, inhalation, respiratory, cutaneous, topical, touch, ophthalmic, auricular, and vaginal routes.</description>
  <categories/>
  <types>
    <type>Pesticide</type>
  </types>
  <synonyms>
    <synonym>Chloroxylenol</synonym>
  </synonyms>
  <chemical_formula>C8H9ClO</chemical_formula>
  <average_molecular_weight>156.61</average_molecular_weight>
  <monisotopic_moleculate_weight>156.0341926</monisotopic_moleculate_weight>
  <iupac_name>4-chloro-3,5-dimethylphenol</iupac_name>
  <traditional_iupac>dettol</traditional_iupac>
  <cas_registry_number>88-04-0</cas_registry_number>
  <smiles>CC1=CC(O)=CC(C)=C1Cl</smiles>
  <inchi>InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3</inchi>
  <inchikey>OSDLLIBGSJNGJE-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Phenols</class>
    <sub_class>Cresols</sub_class>
    <direct_parent>Meta cresols</direct_parent>
    <alternate_parents>
      <alternative_parent>1-hydroxy-2-unsubstituted benzenoids</alternative_parent>
      <alternative_parent>Aryl chlorides</alternative_parent>
      <alternative_parent>Chlorobenzenes</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organochlorides</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
      <alternative_parent>P-chlorophenols</alternative_parent>
      <alternative_parent>m-Xylenes</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>1-hydroxy-2-unsubstituted benzenoid</substituent>
      <substituent>4-chlorophenol</substituent>
      <substituent>4-halophenol</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Aryl chloride</substituent>
      <substituent>Aryl halide</substituent>
      <substituent>Chlorobenzene</substituent>
      <substituent>Halobenzene</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>M-cresol</substituent>
      <substituent>M-xylene</substituent>
      <substituent>Monocyclic benzene moiety</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organochloride</substituent>
      <substituent>Organohalogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Xylene</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>monochlorobenzenes</descriptor>
      <descriptor>phenols</descriptor>
    </descriptors>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways>
    <pathway>
      <name>Chloroxylenol Drug Metabolism Action Pathway</name>
      <smpdb_id>SMP0144577</smpdb_id>
      <kegg_map_id/>
    </pathway>
  </pathways>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>3.3</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.14</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.26</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>8.55e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>3.3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>9.21</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-6.3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>4-chloro-3,5-dimethylphenol</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>156.61</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>156.0341926</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC1=CC(O)=CC(C)=C1Cl</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C8H9ClO</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>OSDLLIBGSJNGJE-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>20.23</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>42.93</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>16.04</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/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3bf3291b80&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB11121</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>2723</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>21106017</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
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  <wikipidia/>
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</compound>
