Bis[4-(glycidyloxy)phenyl]methane (CHEM018071)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:56:07 UTC
Update Date2016-11-09 01:15:43 UTC
Accession NumberCHEM018071
Identification
Common NameBis[4-(glycidyloxy)phenyl]methane
ClassSmall Molecule
DescriptionAn aromatic ether that is bisphenol F where the hydrogens of both hydroxy groups have been replaced by a oxiran-2-ylmethyl group.
Contaminant Sources
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2,2'-[Methylenebis(4,1-phenyleneoxymethylene)]bisoxiraneChEBI
BFDGEChEBI
Bis(4-glycidyloxyphenyl)methaneChEBI
Bis[4-[(oxiran-2-yl)methoxy]phenyl]methaneChEBI
Diphenylolmethane diglycidyl etherChEBI
p,p-BFDGEChEBI
Para-para-bfdgeChEBI
BFDGE CPDMeSH
Chemical FormulaC19H20O4
Average Molecular Mass312.365 g/mol
Monoisotopic Mass312.136 g/mol
CAS Registry Number2095-03-6
IUPAC Name2-{[4-({4-[(oxiran-2-yl)methoxy]phenyl}methyl)phenoxy]methyl}oxirane
Traditional Name2-(4-{[4-(oxiran-2-ylmethoxy)phenyl]methyl}phenoxymethyl)oxirane
SMILESC(OC1=CC=C(CC2=CC=C(OCC3CO3)C=C2)C=C1)C1CO1
InChI IdentifierInChI=1S/C19H20O4/c1-5-16(20-10-18-12-22-18)6-2-14(1)9-15-3-7-17(8-4-15)21-11-19-13-23-19/h1-8,18-19H,9-13H2
InChI KeyXUCHXOAWJMEFLF-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
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.0016 g/LALOGPS
logP3.04ALOGPS
logP3.43ChemAxon
logS-5.3ALOGPS
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.52 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity86.21 m³·mol⁻¹ChemAxon
Polarizability34.17 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1129000000-cd2c35d4dd70e7718834Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bt9-9554000000-99abab9a5c2a9fdc1f94Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4j-8930000000-2fad3e41e38460eab31bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1069000000-614a4a7bb679c2fdb90eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052b-2891000000-f99da7fef4b203e5c018Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-1910000000-bc2b592018d6d1938415Spectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID142451
PubChem Compound ID91511
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11103274
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=20166597
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=21072804
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=22953859
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=25679329
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=25922885