<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:20:40 UTC</creation_date>
  <update_date>2026-08-22 12:25:38 UTC</update_date>
  <accession/>
  <common_name>1-Propene, 2-bromo-3,3,3-trifluoro-</common_name>
  <class>SmallMolecule</class>
  <description>1-Propene, 2-bromo-3,3,3-trifluoro- is an organic compound with the chemical formula C3H2BrF3 and an average molecular weight of 174.95 g/mol. 1-Propene, 2-bromo-3,3,3-trifluoro- belongs to the vinyl bromides, a subclass of vinyl halides within the organic compounds.

This substance has been identified in or released from 19 recorded sources. Within aquatic systems and sediments, it is found in groundwater, surface water, seawater, and freshwater. 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 appears in industrial wastewater, wastewater treatment effluent, mine wastewater, and unspecified wastewater. Additional sources include appliances, HVAC, and refrigerants, specifically water heaters and water coolers. It is also detected in marine, shipping, and aquaculture environments, such as bilge water and ballast water, as well as in agriculture and land management via irrigation water, among two other sectors. Recorded routes of exposure for this compound include inhalation, oral, and touch.</description>
  <categories/>
  <types>
    <type>PMT</type>
  </types>
  <synonyms/>
  <chemical_formula>C3H2BrF3</chemical_formula>
  <average_molecular_weight>174.948</average_molecular_weight>
  <monisotopic_moleculate_weight>173.929198</monisotopic_moleculate_weight>
  <iupac_name>2-bromo-3,3,3-trifluoroprop-1-ene</iupac_name>
  <traditional_iupac>2-bromo-3,3,3-trifluoroprop-1-ene</traditional_iupac>
  <cas_registry_number>1514-82-5</cas_registry_number>
  <smiles>FC(F)(F)C(Br)=C</smiles>
  <inchi>InChI=1S/C3H2BrF3/c1-2(4)3(5,6)7/h1H2</inchi>
  <inchikey>QKBKGNDTLQFSEU-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organohalogen compounds</super_class>
    <class>Vinyl halides</class>
    <sub_class>Vinyl bromides</sub_class>
    <direct_parent>Vinyl bromides</direct_parent>
    <alternate_parents>
      <alternative_parent>Alkyl fluorides</alternative_parent>
      <alternative_parent>Bromoalkenes</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organobromides</alternative_parent>
      <alternative_parent>Organofluorides</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkyl fluoride</substituent>
      <substituent>Alkyl halide</substituent>
      <substituent>Bromoalkene</substituent>
      <substituent>Haloalkene</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organobromide</substituent>
      <substituent>Organofluoride</substituent>
      <substituent>Vinyl bromide</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>2.4</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.17</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.15</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.24e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.26</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2-bromo-3,3,3-trifluoroprop-1-ene</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>174.948</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>173.929198</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>FC(F)(F)C(Br)=C</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C3H2BrF3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C3H2BrF3/c1-2(4)3(5,6)7/h1H2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>QKBKGNDTLQFSEU-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>24.12</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>8.85</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>1</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/>
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  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3bb3f96910&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>272696</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>239922</chemspider_id>
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</compound>
