4-Bromophenol (CHEM008372)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:44:57 UTC
Update Date2016-11-09 01:13:47 UTC
Accession NumberCHEM008372
Identification
Common Name4-Bromophenol
ClassSmall Molecule
DescriptionA bromophenol containing only hydroxy and bromo substituents that are para to one another.
Contaminant Sources
  • My Exposome Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
p-BromohydroxybenzeneChEBI
p-BromophenolChEBI
4-Bromo-phenolHMDB
Para-bromophenolHMDB
Chemical FormulaC6H5BrO
Average Molecular Mass173.007 g/mol
Monoisotopic Mass171.952 g/mol
CAS Registry Number106-41-2
IUPAC Name4-bromophenol
Traditional Name4-bromophenol
SMILESOC1=CC=C(Br)C=C1
InChI IdentifierInChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H
InChI KeyGZFGOTFRPZRKDS-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
  • 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 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 Solubility4.53 g/LALOGPS
logP2.5ALOGPS
logP2.44ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)9.09ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.66 m³·mol⁻¹ChemAxon
Polarizability13.19 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-6900000000-bd0a78cdcabcc25baaa9Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-6900000000-bd0a78cdcabcc25baaa9Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-1900000000-0fa9eee9ec20877f0da3Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9860000000-8cb31914e2d88d45ac2aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-00di-0900000000-dc052e1db76d1c94a81fSpectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-00di-0900000000-dc052e1db76d1c94a81fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-b171ab8f527336c68f31Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-3ce640b1b0f01c08469bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-1900000000-2f38323faf1b20d8dca5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-afc5044f5ff987857b2dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-afc5044f5ff987857b2dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-3900000000-c00725b68077c05855b8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-b5d34757cb21b2fffef4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-84d9006d5c914205e269Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-9100000000-76af69fee1119365d505Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-dbf798bfb04d7792beaeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-b2dc2fd3c803d156042eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00vi-9700000000-026df868f448ea55ec8dSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
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 IDHMDB0062397
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDC00036569
BiGG IDNot Available
BioCyc IDCPD-18749
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkBromophenol
Chemspider IDNot Available
ChEBI ID47248
PubChem Compound ID7808
Kegg Compound IDC14453
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11434383
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=12584764
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=17622410
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=21045326
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=22827705
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=23026452
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=23052885
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=23480794
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=23745961
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=23954935
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=24934870
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=25687609
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=26824426
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=27085014
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=27111396
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=27131033
17. https://www.ncbi.nlm.nih.gov/pubmed/?term=4002232
18. https://www.ncbi.nlm.nih.gov/pubmed/?term=4223725
19. https://www.ncbi.nlm.nih.gov/pubmed/?term=6148209
20. https://www.ncbi.nlm.nih.gov/pubmed/?term=7070199
21. https://www.ncbi.nlm.nih.gov/pubmed/?term=8351409
22. https://www.ncbi.nlm.nih.gov/pubmed/?term=9115183