<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:29:41 UTC</creation_date>
  <update_date>2026-08-22 17:42:43 UTC</update_date>
  <accession/>
  <common_name>Propanoyl bromide, 2-bromo-2-methyl-</common_name>
  <class>SmallMolecule</class>
  <description>Propanoyl bromide, 2-bromo-2-methyl- is an organic compound with the formula $\text{C}_4\text{H}_6\text{Br}_2\text{O}$ and an average molecular weight of 229.90 g/mol. Propanoyl bromide, 2-bromo-2-methyl- belongs to the acyl bromides, a subclass of acyl halides within the organic compounds. It is further classified under the superclass of organohalogen compounds.

The substance has been identified in or released from nine recorded sources. These sources include electrical and electronic equipment, specifically antennas, auxiliary devices, communication cables or conductors, power cables, and radio transmission systems. It is also found in building and construction materials, including ceilings, ladders, stairs, and ramps. Additionally, it has been recorded in drinking water and water supply systems. Regarding human or environmental interaction, the recorded exposure route for this compound is oral.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>2-bromo-2-methylpropionyl bromide</synonym>
  </synonyms>
  <chemical_formula>C4H6Br2O</chemical_formula>
  <average_molecular_weight>229.899</average_molecular_weight>
  <monisotopic_moleculate_weight>227.878541</monisotopic_moleculate_weight>
  <iupac_name>2-bromo-2-methylpropanoyl bromide</iupac_name>
  <traditional_iupac>2-bromo-2-methylpropanoyl bromide</traditional_iupac>
  <cas_registry_number>20769-85-1</cas_registry_number>
  <smiles>CC(C)(Br)C(Br)=O</smiles>
  <inchi>InChI=1S/C4H6Br2O/c1-4(2,6)3(5)7/h1-2H3</inchi>
  <inchikey>YOCIJWAHRAJQFT-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organohalogen compounds</super_class>
    <class>Acyl halides</class>
    <sub_class>Acyl bromides</sub_class>
    <direct_parent>Acyl bromides</direct_parent>
    <alternate_parents>
      <alternative_parent>Alkyl bromides</alternative_parent>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organobromides</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Acyl bromide</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkyl bromide</substituent>
      <substituent>Alkyl halide</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organobromide</substituent>
      <substituent>Organooxygen compound</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>2.2</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.25</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.30</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.14e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.18</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-9.3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2-bromo-2-methylpropanoyl bromide</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>229.899</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>227.878541</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC(C)(Br)C(Br)=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C4H6Br2O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C4H6Br2O/c1-4(2,6)3(5)7/h1-2H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>YOCIJWAHRAJQFT-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>17.07</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>36.04</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>14.24</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>1</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/>
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  <lethaldose/>
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  <use_source/>
  <min_risk_level/>
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  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>88685</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>80021</chemspider_id>
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</compound>
