<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-06-03 11:57:21 UTC</creation_date>
  <update_date>2026-08-22 13:14:23 UTC</update_date>
  <accession/>
  <common_name>1-bromo-3-chloropropane</common_name>
  <class>SmallMolecule</class>
  <description>1-bromo-3-chloropropane is an organic compound with the formula C3H6BrCl and an average molecular weight of 157.44 g/mol. 1-bromo-3-chloropropane belongs to the organochlorides, a class of organohalogen compounds within the organic compounds.

The substance has been identified in or released from 22 recorded sources. Within aquatic systems and sediments, it is found in seawater, freshwater, surface water, and groundwater. It is also present in drinking water and water supply sources, including tap water, bottled water, desalinated water, and drinking water. In the sector of wastewater, sanitation, and biosolids, the compound is recorded in mine wastewater, industrial wastewater, wastewater treatment effluent, and unspecified wastewater. Additional sources include appliances, HVAC, and refrigerants, specifically water heaters and water coolers. In the marine, shipping, and aquaculture sector, it is found in bilge water and ballast water. Furthermore, it is associated with electrical and electronic equipment, specifically hybrid capacitors and conductors or conductive bodies characterised by the conductive materials, as well as four other sectors. Recorded exposure routes for this compound include oral, inhalation, and touch.</description>
  <categories/>
  <types>
    <type>PMT</type>
  </types>
  <synonyms/>
  <chemical_formula>C3H6BrCl</chemical_formula>
  <average_molecular_weight>157.44</average_molecular_weight>
  <monisotopic_moleculate_weight>155.934141</monisotopic_moleculate_weight>
  <iupac_name>1-bromo-3-chloropropane</iupac_name>
  <traditional_iupac>1-chloro-3-bromopropane</traditional_iupac>
  <cas_registry_number>109-70-6</cas_registry_number>
  <smiles>ClCCCBr</smiles>
  <inchi>InChI=1S/C3H6BrCl/c4-2-1-3-5/h1-3H2</inchi>
  <inchikey>MFESCIUQSIBMSM-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organohalogen compounds</super_class>
    <class>Organochlorides</class>
    <sub_class/>
    <direct_parent>Organochlorides</direct_parent>
    <alternate_parents>
      <alternative_parent>Alkyl bromides</alternative_parent>
      <alternative_parent>Alkyl chlorides</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organobromides</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkyl bromide</substituent>
      <substituent>Alkyl chloride</substituent>
      <substituent>Alkyl halide</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organobromide</substituent>
      <substituent>Organochloride</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic 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>1.9</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.12</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.07</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.35e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>1.75</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>1-bromo-3-chloropropane</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>157.44</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>155.934141</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>ClCCCBr</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C3H6BrCl</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C3H6BrCl/c4-2-1-3-5/h1-3H2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>MFESCIUQSIBMSM-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>28.5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>11.63</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>2</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/>
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  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7225e3d7a0&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>8006</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>7715</chemspider_id>
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</compound>
