Record Information
Version1.0
Creation date2011-09-21 01:53:54 UTC
Update date2018-05-02 11:42:45 UTC
Primary IDFDB029318
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Hydroxyfluorene
Description2-Hydroxyfluorene, also known as fluoren-2-ol, belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. Based on a literature review very few articles have been published on 2-Hydroxyfluorene.
CAS Number2443-58-5
Structure
Thumb
Synonyms
SynonymSource
Fluoren-2-olKegg
2-FluorenolHMDB
2-Hydroxy fluoreneHMDB
9H-Fluoren-2-olHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.05 g/LALOGPS
logP3.45ALOGPS
logP3.44ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)9.92ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity56.85 m³·mol⁻¹ChemAxon
Polarizability20.42 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H10O
IUPAC name9H-fluoren-2-ol
InChI IdentifierInChI=1S/C13H10O/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8,14H,7H2
InChI KeyZDOIAPGLORMKTR-UHFFFAOYSA-N
Isomeric SMILESOC1=CC2=C(C=C1)C1=CC=CC=C1C2
Average Molecular Weight182.2179
Monoisotopic Molecular Weight182.073164942
Classification
Description Belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassFluorenes
Sub ClassNot Available
Direct ParentFluorenes
Alternative Parents
Substituents
  • Fluorene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-001i-2900000000-e21675dfc167aa38ce6fSpectrum
Predicted GC-MS2-Hydroxyfluorene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fsi-0900000000-b03b603499a0575db059Spectrum
Predicted GC-MS2-Hydroxyfluorene, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00ei-8980000000-bd84a5b00fd08aad8213Spectrum
Predicted GC-MS2-Hydroxyfluorene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - 90V, Negativesplash10-001i-0900000000-5839cc700ec5f290928dSpectrum
MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-001i-0900000000-db7959a846d86cfc7db2Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-001i-0900000000-643c25727ea4887f5a63Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-001i-0900000000-28a364b70bba6b074177Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-001i-0900000000-aaffac8315f9aa99e80bSpectrum
MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-001i-0900000000-c9ab4170c09bda10bbdbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-7ceb6fe12a35d032199fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-15cd251b6ee385441b91Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-0900000000-086541f10445ea8b2f1aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-3569ac1b7a6ca6edaf81Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-07bee55e148c597814c3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0900000000-b49ba7080a4f6421df7aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-052cd8aa2cc34939880fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-052cd8aa2cc34939880fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kai-0900000000-461e84641eb35861d3a5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-2aea314e447f6c21a0a5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-2aea314e447f6c21a0a5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ue9-0900000000-aba7b7ce5b99d234acc8Spectrum
NMR
TypeDescriptionView
ChemSpider ID68072
ChEMBL IDCHEMBL3182722
KEGG Compound IDC14460
Pubchem Compound ID75547
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB13163
CRC / DFC (Dictionary of Food Compounds) IDNot Available
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