Record Information
Version1.0
Creation date2010-04-08 22:12:33 UTC
Update date2015-07-20 23:31:20 UTC
Primary IDFDB016629
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,1'-Oxybis[2,4-dibromobenzene]
Description1,1'-Oxybis[2,4-dibromobenzene], also known as PBDE 47 or 2,2',4,4'-tetrabromodiphenyl ether, 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. 1,1'-Oxybis[2,4-dibromobenzene] is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number5436-43-1
Structure
Thumb
Synonyms
SynonymSource
PBDE 47Kegg
BDE 47Kegg
1,1'-Oxybis(2,4-dibromo-benzeneHMDB
1,1'-Oxybis(2,4-dibromobenzene)HMDB
1,1'-Oxybis[2,4-dibromobenzene], 9ciHMDB
2,2',4,4'-TetraBDEHMDB
2,2',4,4'-Tetrabromodiphenyl etherHMDB
2,2'4,4'-Tetrabromodiphenyl etherHMDB
Dibromophenyl etherHMDB
PBDE-47HMDB
BDE-47MeSH
2,2',4,4'-Tetrabromobiphenyl etherMeSH
2,2,4,4-Tetrabromodiphenyl etherMeSH
TBDP-EtherMeSH
Tetrabrominated diphenyl ether 47MeSH
2,2',4,4'-Brominated diphenyl etherMeSH
1,1'-oxybis(2,4-dibromobenzene)biospider
1,1'-Oxybis[2,4-dibromobenzene], 9CIdb_source
Benzene, 1,1'-oxybis(2,4-dibromo-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.00017 g/LALOGPS
logP6.37ALOGPS
logP6.55ChemAxon
logS-6.5ALOGPS
pKa (Strongest Basic)-9.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity82.79 m³·mol⁻¹ChemAxon
Polarizability32.04 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H6Br4O
IUPAC name2,4-dibromo-1-(2,4-dibromophenoxy)benzene
InChI IdentifierInChI=1S/C12H6Br4O/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6H
InChI KeyXYBSIYMGXVUVGY-UHFFFAOYSA-N
Isomeric SMILESBrC1=CC=C(OC2=CC=C(Br)C=C2Br)C(Br)=C1
Average Molecular Weight485.791
Monoisotopic Molecular Weight481.715215402
Classification
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 Descriptors
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 29.67%; H 1.24%; Br 65.79%; O 3.29%DFC
Melting PointMp 82-82.5° (78.5-79°)DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-1463900000-7da45be6416ebb6a1e7dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000900000-d4c66d8d494e6dd333d5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000900000-d4c66d8d494e6dd333d5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0101900000-911c5f9c655f019b2da7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000900000-d877d4cecf0a17e261c6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0000900000-c2779919089e7a3fc42aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00aj-0287900000-0b3bbde2ea7e8314162fJSpectraViewer
ChemSpider ID85876
ChEMBL IDCHEMBL229760
KEGG Compound IDC18205
Pubchem Compound ID95170
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37547
CRC / DFC (Dictionary of Food Compounds) IDKRQ81-T:KRW24-I
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference