<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-06-03 10:10:27 UTC</creation_date>
  <update_date>2026-08-18 14:48:59 UTC</update_date>
  <accession/>
  <common_name>naphthoic acid</common_name>
  <class>SmallMolecule</class>
  <description>Naphthoic acid is an organic compound with the chemical formula C11H8O2 and an average molecular weight of 172.18 g/mol. It is classified as a benzenoid. Specifically, naphthoic acid belongs to the naphthalenecarboxylic acids and derivatives, a subclass of naphthalenes within the organic compounds.

The substance is found in or released from 36 recorded sources across several categories. Within electrical and electronic equipment, it is associated with antennas, coils, communication cables or conductors, auxiliary devices, and conductors or conductive bodies characterised by the conductive materials, among 17 other items. In the category of household cleaning and consumer products, it is found in bleaching agents, ash trays, cigar cigarettes, non electric simulated smoking devices, other smoking requisites, and five additional sources. Regarding food, food processing and cookware, the compound is linked to food preservation, processing meats, and fermentation processes for beer. Additionally, it is identified in building and construction materials, specifically tents or canopies.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C11H8O2</chemical_formula>
  <average_molecular_weight>172.18</average_molecular_weight>
  <monisotopic_moleculate_weight>172.0524295</monisotopic_moleculate_weight>
  <iupac_name>naphthalene-1-carboxylic acid</iupac_name>
  <traditional_iupac>naphthoic acid</traditional_iupac>
  <cas_registry_number>86-55-5</cas_registry_number>
  <smiles>OC(=O)C1=C2C=CC=CC2=CC=C1</smiles>
  <inchi>InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)</inchi>
  <inchikey>LNETULKMXZVUST-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Naphthalenes</class>
    <sub_class>Naphthalenecarboxylic acids and derivatives</sub_class>
    <direct_parent>Naphthalenecarboxylic acids</direct_parent>
    <alternate_parents>
      <alternative_parent>Carboxylic acids</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Monocarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>1-naphthalenecarboxylic acid</substituent>
      <substituent>Aromatic homopolycyclic compound</substituent>
      <substituent>Carboxylic acid</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocarboxylic acid or derivatives</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
    </substituents>
    <molecular_framework>Aromatic homopolycyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>naphthoic acid</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>3.1</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.79</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.53</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>5.12e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.62</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>3.63</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>naphthalene-1-carboxylic acid</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>172.18</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>172.0524295</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>OC(=O)C1=C2C=CC=CC2=CC=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C11H8O2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>LNETULKMXZVUST-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>37.3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>49.76</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>17.66</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>-1</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:0x00007f72217ace58&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>6847</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>6586</chemspider_id>
  <kegg_id/>
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  <chebi_id/>
  <biocyc_id/>
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  <wikipidia/>
  <general_references/>
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</compound>
