Bromodichloromethane (CHEM002953)

Record Information
Version1.0
Creation Date2014-08-29 04:48:46 UTC
Update Date2026-08-26 00:18:56 UTC
Accession NumberCHEM002953
Identification
Common NameBromodichloromethane
ClassSmall Molecule
Description
Bromodichloromethane is a trihalomethane with formula CHBrCl2.
Contaminant Sources
  • Clean Air Act Chemicals
  • Disinfection Byproducts
  • HPV EPA Chemicals
  • IARC Carcinogens Group 2B
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Bromide Compound
  • Industrial/Workplace Toxin
  • Organic Compound
  • Organobromide
  • Organochloride
  • Pollutant
  • Synthetic Compound
Chemical Structure
MOLSDF3D SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
CHBRCL2ChEBI
DichlorobromomethaneChEBI
DichloromonobromomethaneChEBI
MonobromodichloromethaneChEBI
Bromodichloromethane, ion(1-)HMDB
Bromodichloromethane, 14C-labeledHMDB
Chemical FormulaCHBrCl2
Average Molecular Mass163.829 g/mol
Monoisotopic Mass161.864 g/mol
CAS Registry Number75-27-4
IUPAC Namebromodichloromethane
Traditional Namebromodichloromethane
SMILESClC(Cl)Br
InChI IdentifierInChI=1S/CHBrCl2/c2-1(3)4/h1H
InChI KeyFMWLUWPQPKEARP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trihalomethanes. These are organic compounds in which exactly three of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassHalomethanes
Direct ParentTrihalomethanes
Alternative Parents
Substituents
  • Trihalomethane
  • Hydrocarbon derivative
  • Organochloride
  • Organobromide
  • Alkyl chloride
  • Alkyl bromide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Cytoplasm
  • Cytosol
  • Extracellular
  • Microsome
Biofluid LocationsNot Available
Tissue LocationsNot Available
Pathways
NameSMPDB LinkKEGG Link
Base excision repairNot Availablemap03410
Applications
Biological RolesNot Available
Chemical Roles
Physical Properties
StateLiquid
AppearanceNot Available
Experimental Properties
PropertyValue
Melting Point-57°C
Boiling Point90°C
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility6.7 g/LALOGPS
logP1.85ALOGPS
logP1.98ChemAxon
logS-1.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity24.18 m³·mol⁻¹ChemAxon
Polarizability9.6 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)2B, possibly carcinogenic to humans. (1)
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0061732
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkBromodichloromethane
Chemspider IDNot Available
ChEBI ID34591
PubChem Compound ID6359
Kegg Compound IDC14708
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=23446885
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24001804
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24647036