Record Information
Version1.0
Creation Date2016-06-03 13:41:50 UTC
Update Date2016-11-09 01:23:24 UTC
Accession NumberCHEM045794
Identification
Common NameDiphenyl(2-methoxyphenyl)phosphine
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
SynonymsNot Available
Chemical FormulaC19H17OP
Average Molecular Mass292.318 g/mol
Monoisotopic Mass292.102 g/mol
CAS Registry Number53111-20-9
IUPAC Name(2-methoxyphenyl)diphenylphosphane
Traditional Name(2-methoxyphenyl)diphenylphosphane
SMILESCOC1=CC=CC=C1P(C1=CC=CC=C1)C1=CC=CC=C1
InChI IdentifierInChI=1S/C19H17OP/c1-20-18-14-8-9-15-19(18)21(16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-15H,1H3
InChI KeyGBXNVYBGIFEOEM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylphosphines and derivatives. Phenylphosphines and derivatives are compounds containing a phenylphosphine, which consists of phosphine substituent bound to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylphosphines and derivatives
Direct ParentPhenylphosphines and derivatives
Alternative Parents
Substituents
  • Triphenylphosphine
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Phenylphosphine
  • Alkyl aryl ether
  • Phosphine
  • Ether
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organophosphorus compound
  • Organooxygen 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
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 Solubility0.00017 g/LALOGPS
logP5.55ALOGPS
logP4.85ChemAxon
logS-6.2ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity88.09 m³·mol⁻¹ChemAxon
Polarizability31.41 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0290000000-eb51bbc6252cdb068a76Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ku-0090000000-8cedebf5683bbc3cd1f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bu9-3790000000-011b8e9c44e4d105caaeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-4721b9574b4d58cfb42dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-1090000000-10935809ee26cba24a8fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-5ea6a21480189914dc10Spectrum
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 IDNot Available
PubChem Compound ID603401
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available