DIPHENYL ETHER (CHEM005472)

Record Information
Version1.0
Creation Date2016-05-19 02:02:37 UTC
Update Date2026-08-18 15:45:44 UTC
Accession NumberCHEM005472
Identification
Common NameDIPHENYL ETHER
ClassSmall Molecule
Description
An aromatic ether in which the oxygen is attached to two phenyl substituents. It has been found in muscat grapes and vanilla.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,1'-Oxybis(benzene)ChEBI
1,1'-OxybisbenzeneChEBI
Diphenyl oxideChEBI
DiphenylaetherChEBI
DiphenyletherChEBI
DiphenyloxidChEBI
OxybisbenzeneChEBI
Phenyl etherChEBI
1,1'-Oxybis-benzeneHMDB
1,1'-Oxybisbenzene, 9ciHMDB
1,1'-OxydibenzeneHMDB
1,1-OxybisbenzeneHMDB
2,2',3-TrihydroxydiphenyletherHMDB
Biphenyl oxideHMDB
Chemcryl JK-ebHMDB
Diphenyl-etherHMDB
Ether, diphenylHMDB
FEMA 3667HMDB
Geranium crystalsHMDB
OxydiphenylHMDB
Phenoxy-benzeneHMDB
PhenoxybenzeneHMDB
Phenyl ether (8ci)HMDB
Phenyl ether, 8ciHMDB
Phenyl ether, vaporHMDB
Phenyl oxideHMDB
Chemical FormulaC12H10O
Average Molecular Mass170.207 g/mol
Monoisotopic Mass170.073 g/mol
CAS Registry Number101-84-8
IUPAC Namephenoxybenzene
Traditional Namediphenyl-ether
SMILESO(C1=CC=CC=C1)C1=CC=CC=C1
InChI IdentifierInChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H
InChI KeyUSIUVYZYUHIAEV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylethers
Direct ParentDiphenylethers
Alternative Parents
Substituents
  • Diphenylether
  • Polyphenyl ether
  • Diaryl ether
  • Phenoxy compound
  • Phenol ether
  • Ether
  • 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 Solubility0.044 g/LALOGPS
logP3.68ALOGPS
logP3.47ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-8.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity52.3 m³·mol⁻¹ChemAxon
Polarizability18.36 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
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
External Links
DrugBank IDNot Available
HMDB IDHMDB0034446
FooDB IDFDB012853
Phenol Explorer IDNot Available
KNApSAcK IDC00031554
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkDiphenyl_ether
Chemspider ID7302
ChEBI ID39258
PubChem Compound ID7583
Kegg Compound IDC07733
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
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