Record Information
Version1.0
Creation Date2016-06-03 10:34:05 UTC
Update Date2016-11-09 01:22:51 UTC
Accession NumberCHEM043060
Identification
Common NameSilane, (chloromethyl)dimethoxymethyl-
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
SynonymsNot Available
Chemical FormulaC4H11ClO2Si
Average Molecular Mass154.670 g/mol
Monoisotopic Mass154.022 g/mol
CAS Registry Number2212-11-5
IUPAC Name(chloromethyl)dimethoxymethylsilane
Traditional Name(chloromethyl)dimethoxymethylsilane
SMILESCO[Si](C)(CCl)OC
InChI IdentifierInChI=1S/C4H11ClO2Si/c1-6-8(3,4-5)7-2/h4H2,1-3H3
InChI KeyZXZMFKUGAPMMCJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkoxysilanes. These are organosilicon compounds with the general formula RO[Si](OR')(R'')(R''') (R,R' = organyl; R'',R''' = any atom).
KingdomOrganic compounds
Super ClassOrganometallic compounds
ClassOrganometalloid compounds
Sub ClassOrganosilicon compounds
Direct ParentAlkoxysilanes
Alternative Parents
Substituents
  • Alkoxysilane
  • Silyl ether
  • Organoheterosilane
  • Organic metalloid salt
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility9.05 g/LALOGPS
logP1.69ALOGPS
logP1.61ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity30.08 m³·mol⁻¹ChemAxon
Polarizability14.33 ųChemAxon
Number of Rings0ChemAxon
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, Positivesplash10-0a4i-0900000000-dbb34e444a801053d8afSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9800000000-4f3374cc621b74b6f208Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014r-9800000000-5637546a43f68991bc0fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-6dc1481f7bed3fa93f2eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ul0-5900000000-aa430b26b11626c2cfe9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dl-9400000000-4ef61a0b4e1b7bf852d1Spectrum
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 ID4077521
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available