2,4-Dibromo-1-(4-bromophenoxy)benzene (CHEM031051)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:21:21 UTC
Update Date2026-04-17 17:05:09 UTC
Accession NumberCHEM031051
Identification
Common Name2,4-Dibromo-1-(4-bromophenoxy)benzene
ClassSmall Molecule
DescriptionA polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, and 4' positions have been replaced by bromines.
Contaminant Sources
  • FooDB Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,4,4'-TriBDEChEBI
2,4,4'-Tribrominated diphenyl etherChEBI
2,4,4'-Tribromodiphenyl etherChEBI
BDE-28ChEBI
BDE28ChEBI
PBDE 28ChEBI
PBDE-28ChEBI
Tribromodiphenyl ether 28ChEBI
244'-TribromodiphenyletherChEMBL, HMDB
2,4-dibromo-1-(4-Bromophenoxy)benzene, 9ciHMDB
BDE 28HMDB
2,2',4-Tribromodiphenyl etherMeSH, HMDB
2,4-Dibromo-1-(4-bromophenoxy)benzeneChEBI
Chemical FormulaC12H7Br3O
Average Molecular Mass406.895 g/mol
Monoisotopic Mass403.805 g/mol
CAS Registry Number41318-75-6
IUPAC Name2,4-dibromo-1-(4-bromophenoxy)benzene
Traditional Name2,4,4'-tribromodiphenyl ether
SMILESBrC1=CC=C(OC2=CC=C(Br)C=C2Br)C=C1
InChI IdentifierInChI=1S/C12H7Br3O/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7H
InChI KeyUPNBETHEXPIWQX-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as bromodiphenyl ethers. Bromodiphenyl ethers are compounds that contain two benzene groups linked to each other via an ether bond, and where at least one ring is substituted with a bromo group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylethers
Direct ParentBromodiphenyl ethers
Alternative Parents
Substituents
  • Bromodiphenyl ether
  • Diaryl ether
  • Phenoxy compound
  • Phenol ether
  • Halobenzene
  • Bromobenzene
  • Aryl halide
  • Aryl bromide
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organobromide
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00035 g/LALOGPS
logP5.84ALOGPS
logP5.78ChemAxon
logS-6.1ALOGPS
pKa (Strongest Basic)-8.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity75.17 m³·mol⁻¹ChemAxon
Polarizability28.71 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pbc-0965700000-efe41c43e8adc3c5ed39Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000900000-8005bd4cd81f3f41878aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000900000-8005bd4cd81f3f41878aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0234900000-5a4c9714f0c2fde2b61eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-6d46ec2f5f663b33f4aeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0000900000-2865ce0b7c552ce8804fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006t-0594200000-2ea3c40a972f220a1783Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000900000-465b8f17a9c5106b2bf3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000900000-465b8f17a9c5106b2bf3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uk9-0594400000-caab04485521b531ea2cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-33c21823890bb6c40b1dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0110900000-e8e161f8662755520566Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00xr-7690000000-a61184f322085117e3d9Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0037545
FooDB IDFDB016627
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID10239063
ChEBI ID138036
PubChem Compound ID12110098
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=22266365
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24191540
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24191731
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=26743650
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=27573363
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=28293827
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=28436496
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=28557710
9. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.