4-fluorophenol (CED0013195)

Record Information
Version1.0
Creation Date2016-06-03 12:59:54 UTC
Update Date2026-08-23 11:32:35 UTC
Accession NumberCHEM045260
Identification
Common Name4-fluorophenol
ClassSmall Molecule
Description
4-fluorophenol is an organic compound with the formula C6H5FO and an average molecular weight of 112.10 g/mol. 4-fluorophenol belongs to the halophenols, a subclass of phenols within the organic compounds. It is further classified as belonging to the benzenoids superclass. The compound is found in or released from 15 recorded sources. Within the category of electrical and electronic equipment, it is associated with antennas, electrodes, auxiliary devices, communication cables or conductors, and conductors or conductive bodies characterised by the conductive materials, among four others. It is also found in household cleaning and consumer products, specifically within soap detergents, bleaching agents, perfumes within detergents and soaps, and tobacco smoke filters. Additionally, 4-fluorophenol is identified in drinking water and water supply, as well as in food, food processing and cookware, where it is linked to the processing of meats. The recorded route of exposure for this compound is oral.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
p-FluorophenolChEBI
SR-1c10ChEMBL
Chemical FormulaC6H5FO
Average Molecular Mass112.102 g/mol
Monoisotopic Mass112.032 g/mol
CAS Registry Number371-41-5
IUPAC Name4-fluorophenol
Traditional Name4-fluorophenol
SMILESOC1=CC=C(F)C=C1
InChI IdentifierInChI=1S/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H
InChI KeyRHMPLDJJXGPMEX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as p-fluorophenols. These are fluorophenols carrying a iodine at the C4 position of the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassHalophenols
Direct ParentP-fluorophenols
Alternative Parents
Substituents
  • 4-fluorophenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Halobenzene
  • Fluorobenzene
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl fluoride
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organofluoride
  • 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
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility20 g/LALOGPS
logP1.79ALOGPS
logP1.81ChemAxon
logS-0.75ALOGPS
pKa (Strongest Acidic)9.24ChemAxon
pKa (Strongest Basic)-6.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity28.26 m³·mol⁻¹ChemAxon
Polarizability9.92 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0900000000-9846e3b7d177d5d924deNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-1900000000-a9a7b8b78c3d836bea88Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-07d0-9100000000-07efa51ac1bf06910000Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0900000000-9671fe421b4f91e7c92aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0900000000-4bb0c3c9d9d28e6d8204Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03e9-9600000000-15bb0644153dc31f877fNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
236.0Log mg/kg[130:420]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
115Drinking waterDrinking water & water supplyNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
532SelectorsElectrical & Electronic EquipmentNot Available
539Video GamesElectrical & Electronic EquipmentNot Available
552Processing MeatsFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
596AcaricidesAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
632ApparelTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Carbonic anhydrase 3 structureClick to view 3D structureCarbonic anhydrase 3P07451HumansPredicted (SEA)0.778492
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)37.2119
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)28.2593
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 2P11507Rattus norvegicusPredicted (SEA)0.389246
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)19.5402
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)30.6726
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)91.7842
Click to view 3D structureCarbonic anhydraseQ2PCB5Dicentrarchus labraxPredicted (SEA)0.389246
Endolysin structureClick to view 3D structureEndolysinP00720Enterobacteria phage T4Predicted (SEA)2.25763
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)52.8596
Click to view 3D structureTyrosinaseO42713Agaricus bisporusPredicted (SEA)5.44945
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)139.895
Click to view 3D structureLarge T antigenP03070Simian virus 40Predicted (SEA)8.87481
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)97.1558
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)62.8243
Succinate-semialdehyde dehydrogenase, mitochondrial structureClick to view 3D structureSuccinate-semialdehyde dehydrogenase, mitochondrialP51649HumansPredicted (SEA)1.01204
Click to view 3D structurePolyunsaturated fatty acid lipoxygenase ALOX15P12530Oryctolagus cuniculusPredicted (SEA)5.68299
Tyrosinase structureClick to view 3D structureTyrosinaseP14679HumansPredicted (SEA)7.55137
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)98.7907
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)100.348
Click to view 3D structureTyR1H9TVJ1Chilo suppressalisPredicted (SEA)1.16774
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)855.563
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)71.777
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)252.231
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)290.222
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-18912
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID42533
PubChem Compound ID9732
Kegg Compound IDC16485
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=18228015
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22639088
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=27864654
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