4,4'-Dihydroxydiphenylmethane (CHEM013141)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:08:25 UTC
Update Date2016-11-09 01:14:43 UTC
Accession NumberCHEM013141
Identification
Common Name4,4'-Dihydroxydiphenylmethane
ClassSmall Molecule
DescriptionA bisphenol that is methane in which two of the hydrogens have been replaced by 4-hydroxyphenyl groups.
Contaminant Sources
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4,4'-Bisphenol FChEBI
4,4'-DihydroxydiphenylmethaneChEBI
4,4'-Methylenebis(phenol)ChEBI
4,4'-MethylenediphenolChEBI
Bis(4-hydroxyphenyl)methaneChEBI
Bis(p-hydroxyphenyl)methaneChEBI
Bis(para-hydroxyphenyl)methaneChEBI
BPFChEBI
p,P'-bis(hydroxyphenyl)methaneChEBI
p-(p-Hydroxybenzyl)phenolChEBI
Para-(para-hydroxybenzyl)phenolChEBI
p-HydroxydiphenylmethaneHMDB
4,4'-Methylenebis(phenol), disodium saltHMDB
Bisphenol FKEGG
Chemical FormulaC13H12O2
Average Molecular Mass200.237 g/mol
Monoisotopic Mass200.084 g/mol
CAS Registry Number620-92-8
IUPAC Name4-[(4-hydroxyphenyl)methyl]phenol
Traditional Namebis(4-hydroxyphenyl)methane
SMILESOC1=CC=C(CC2=CC=C(O)C=C2)C=C1
InChI IdentifierInChI=1S/C13H12O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8,14-15H,9H2
InChI KeyPXKLMJQFEQBVLD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen 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 Solubility0.16 g/LALOGPS
logP2.61ALOGPS
logP3.46ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)9.84ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity59.76 m³·mol⁻¹ChemAxon
Polarizability21.41 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-d5d25429146e5db52ae5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0690000000-e9c9f9ab405e91a93786Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a7i-4900000000-2d488377fb7682ae2dd0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-4e94a3f79c8823327fb0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-7c09a1963726f69076a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-3900000000-2438ce185772421e7603Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-01d8d5f74b31bc5d92efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zfr-5890000000-ecf48cefe9bb2e62e373Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-7900000000-c1a0e100b1b01e4d0a03Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-85db899e345a8672fcfeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-fd0f19a2393be50a2fceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000x-4900000000-27a6f8c98ff0f8315528Spectrum
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 IDHMDB0240711
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkBisphenol_F
Chemspider ID11614
ChEBI ID34575
PubChem Compound ID12111
Kegg Compound IDC14298
YMDB IDNot Available
ECMDB IDM2MDB004901
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=18024680
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18973785
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=25475787
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=25965889
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=26555822
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=26766355
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=26838047
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=26945833
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=26957022
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=27154708