ContaminantDB: Bromochlorodifluoromethane

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:38:00 UTC

Update Date

2016-11-09 01:09:18 UTC

Accession Number

CHEM004224

Identification

Common Name

Bromochlorodifluoromethane

Class

Small Molecule

Description

A one-carbon compound that is methane in which the hydrogens have been replaced by two fluorines, a bromine, and a chlorine. Widely used in 'vapourising liquid'-type fire extinguishers, its use is now generally banned under the Montreal Protocol (ozone-depleting substances), although it is still used in certain applications (e.g. aviation).

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Chlorodifluobromometano	ChEBI
Chlorodifluoromonobromomethane	ChEBI
Daiflon 12b1	ChEBI
Difluorobromochloromethane	ChEBI
Difluorochlorobromomethane	ChEBI
Flugex 12b1	ChEBI
Fluorocarbon 1211	ChEBI
Freon 12b1	ChEBI
Halon 1211	ChEBI
Halon-1211	ChEBI
Monobromomonochlorodifluoromethane	ChEBI
Refrigerant gas R 12b1	ChEBI
Bromochlorodifluoromethane	MeSH

Chemical Formula

CBrClF₂

Average Molecular Mass

165.360 g/mol

Monoisotopic Mass

163.884 g/mol

CAS Registry Number

353-59-3

IUPAC Name

bromo(chloro)difluoromethane

Traditional Name

bromochlorodifluoromethane

SMILES

FC(F)(Cl)Br

InChI Identifier

InChI=1S/CBrClF2/c2-1(3,4)5

InChI Key

MEXUFEQDCXZEON-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as halomethanes. These are organic compounds in which at least one of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Alkyl halides

Sub Class

Halomethanes

Direct Parent

Halomethanes

Alternative Parents

Substituents

Halomethane
Hydrocarbon derivative
Organofluoride
Organochloride
Organobromide
Alkyl fluoride
Alkyl chloride
Alkyl bromide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organofluorine compound (CHEBI:84698 )
organobromine compound (CHEBI:84698 )
one-carbon compound (CHEBI:84698 )
organochlorine compound (CHEBI:84698 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	5.94 g/L	ALOGPS
logP	1.94	ALOGPS
logP	2.57	ChemAxon
logS	-1.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	2.3 m³·mol⁻¹	ChemAxon
Polarizability	7.7 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-ed1410ca3ffa5e6b6e48	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-ed1410ca3ffa5e6b6e48	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0900000000-ed1410ca3ffa5e6b6e48	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-fbfa5214a972e17afe57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-fbfa5214a972e17afe57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0900000000-fbfa5214a972e17afe57	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Bromochlorodifluoromethane

Chemspider ID

Not Available

ChEBI ID

84698

PubChem Compound ID

9625

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1536156

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=1675103

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=3203080

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=3959825

5. https://www.ncbi.nlm.nih.gov/pubmed/?term=4068954

6. https://www.ncbi.nlm.nih.gov/pubmed/?term=4631365

Bromochlorodifluoromethane (CHEM004224)

Structure for CHEM004224: Bromochlorodifluoromethane