Record Information
Version1.0
Creation Date2016-05-19 04:42:59 UTC
Update Date2016-11-09 01:15:08 UTC
Accession NumberCHEM015079
Identification
Common NameTriethoxy(phenyl)silane
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
PhenyltriethoxysilaneMeSH
Chemical FormulaC12H20O3Si
Average Molecular Mass240.374 g/mol
Monoisotopic Mass240.118 g/mol
CAS Registry Number780-69-8
IUPAC Nametriethoxy(phenyl)silane
Traditional Namesilane, triethoxyphenyl-
SMILESCCO[Si](OCC)(OCC)C1=CC=CC=C1
InChI IdentifierInChI=1S/C12H20O3Si/c1-4-13-16(14-5-2,15-6-3)12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3
InChI KeyJCVQKRGIASEUKR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as trialkoxysilanes. These are organosilicon compounds with the general formula RO[Si](R')(OR'')OR''' (R-R''' = aliphatic organyl group).
KingdomOrganic compounds
Super ClassOrganometallic compounds
ClassOrganometalloid compounds
Sub ClassOrganosilicon compounds
Direct ParentTrialkoxysilanes
Alternative Parents
Substituents
  • Trialkoxysilane
  • Benzenoid
  • Monocyclic benzene moiety
  • Silyl ether
  • Organoheterosilane
  • Organic metalloid salt
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic salt
  • 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 Solubility0.084 g/LALOGPS
logP3.93ALOGPS
logP3.25ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area27.69 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity60.86 m³·mol⁻¹ChemAxon
Polarizability26.19 ųChemAxon
Number of Rings1ChemAxon
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, Positivesplash10-0006-1190000000-c173e44fef1fcd07053aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01rj-6940000000-8f95224b3fb0b7c9f51dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00or-9210000000-cd908812d20df7cf7df3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000e-2950000000-7aac77b539d551481ebaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000b-3940000000-e4cc7c4f19f28f7f4d1bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004j-9200000000-c029391829aa23428ef8Spectrum
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 ID13075
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available