Record Information
Version1.0
Creation Date2016-05-19 01:37:28 UTC
Update Date2016-11-09 01:09:18 UTC
Accession NumberCHEM004207
Identification
Common NameDichloromethylphenylsilane
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
SynonymsNot Available
Chemical FormulaC7H8Cl2Si
Average Molecular Mass191.130 g/mol
Monoisotopic Mass189.977 g/mol
CAS Registry Number149-74-6
IUPAC Namedichloro(methyl)phenylsilane
Traditional Namedichloromethylphenylsilane
SMILESC[Si](Cl)(Cl)C1=CC=CC=C1
InChI IdentifierInChI=1S/C7H8Cl2Si/c1-10(8,9)7-5-3-2-4-6-7/h2-6H,1H3
InChI KeyGNEPOXWQWFSSOU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkylarylsilanes. These are organosilicon compounds with the general formula R[Si]R' (R = alkyl, R' = aryl).
KingdomOrganic compounds
Super ClassOrganometallic compounds
ClassOrganometalloid compounds
Sub ClassOrganosilicon compounds
Direct ParentAlkylarylsilanes
Alternative Parents
Substituents
  • Alkylarylsilane
  • Benzenoid
  • Monocyclic benzene moiety
  • Organoheterosilane
  • Organochlorosilane
  • Organic metalloid salt
  • Hydrocarbon derivative
  • Organic salt
  • 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 Solubility0.0097 g/LALOGPS
logP3.32ALOGPS
logP2.64ChemAxon
logS-4.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.69 m³·mol⁻¹ChemAxon
Polarizability17.57 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-c29ad9c80158f9acba2bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-f06452c2d47b46b64d16Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f96-8900000000-2dc19e059ad7c4173c8dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-9a17cc612ff66fd4f161Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-3900000000-1c06231b0869eef59df5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00or-8900000000-a8c091e13dfcb678029aSpectrum
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 ID9006
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available