2,4-Dibromophenol (CHEM008374)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:44:59 UTC
Update Date2016-11-09 01:13:47 UTC
Accession NumberCHEM008374
Identification
Common Name2,4-Dibromophenol
ClassSmall Molecule
DescriptionA bromophenol that is phenol in which the hydrogens at positions 2 and 4 have been replaced by bromines.
Contaminant Sources
  • FooDB Chemicals
  • HPV EPA Chemicals
  • My Exposome Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,4-DBPChEBI
24-Dibromo-phenolHMDB
2,4-Dibromo-phenolHMDB
Chemical FormulaC6H4Br2O
Average Molecular Mass251.903 g/mol
Monoisotopic Mass249.863 g/mol
CAS Registry Number615-58-7
IUPAC Name2,4-dibromophenol
Traditional Name2,4-dibromophenol
SMILESOC1=C(Br)C=C(Br)C=C1
InChI IdentifierInChI=1S/C6H4Br2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
InChI KeyFAXWFCTVSHEODL-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as p-bromophenols. These are bromophenols carrying a iodine at the C4 position of the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassHalophenols
Direct ParentP-bromophenols
Alternative Parents
Substituents
  • 4-bromophenol
  • 2-bromophenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Halobenzene
  • Bromobenzene
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl bromide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organobromide
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Solubility0.81 g/LALOGPS
logP3.47ALOGPS
logP3.21ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)7.71ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.28 m³·mol⁻¹ChemAxon
Polarizability16.51 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-1390000000-2387ccd14d84354e8fa5Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9174000000-d750843ff59143e5d381Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-0002-0090000000-b6a35a6269602c894685Spectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-0002-0090000000-b6a35a6269602c894685Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-15b102377f74ea6b8e57Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0090000000-44a8ef1f0b569226f01bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fk9-0090000000-a1cbe4ab17b39924d0a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-434598694e6c5533c2b8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-434598694e6c5533c2b8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-3590000000-9b202b2f63aa3af25c90Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-fdc494f356f7025d0a42Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-fdc494f356f7025d0a42Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9230000000-8762bcd5b5a0ae96f4e0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-58ecc1a9d5962101ca10Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0090000000-58ecc1a9d5962101ca10Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-0950000000-76aaad5aa7c72b5310d2Spectrum
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 IDHMDB0032079
FooDB IDFDB008794
Phenol Explorer IDNot Available
KNApSAcK IDC00033541
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link2,4-Dibromophenol
Chemspider ID11510
ChEBI ID34238
PubChem Compound ID12005
Kegg Compound IDC14521
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16911838
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=19664797
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=20065618
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=21459404
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=22697042
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=23786809
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=25229997
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=25817024
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=26295539
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=26602791
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=27085014
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=28893619
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=29191314
14.
15. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.