Record Information
Version1.0
Creation Date2016-05-19 03:35:20 UTC
Update Date2016-11-09 01:14:21 UTC
Accession NumberCHEM011246
Identification
Common NameSilane, (3-chloropropyl)trimethoxy-
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
CPTMS CPDMeSH
3-ChloropropyltrimethoxysilaneMeSH
Chemical FormulaC6H15ClO3Si
Average Molecular Mass198.720 g/mol
Monoisotopic Mass198.048 g/mol
CAS Registry Number2530-87-2
IUPAC Name(3-chloropropyl)trimethoxysilane
Traditional Name(3-chloropropyl)trimethoxysilane
SMILESCO[Si](CCCCl)(OC)OC
InChI IdentifierInChI=1S/C6H15ClO3Si/c1-8-11(9-2,10-3)6-4-5-7/h4-6H2,1-3H3
InChI KeyOXYZDRAJMHGSMW-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
  • 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 Solubility2.6 g/LALOGPS
logP1.98ALOGPS
logP1.36ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area27.69 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity40.8 m³·mol⁻¹ChemAxon
Polarizability19.51 ųChemAxon
Number of Rings0ChemAxon
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, Positivesplash10-0002-0900000000-abc33bd316c6554348e0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00l2-1900000000-a4cd27f3e2b1d5483e09Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08g0-3900000000-f8e78adff5ca37aca57fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00xs-1900000000-198c319282961322762dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01vk-1900000000-5b8e2e3b4647c71ae068Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-003i-4900000000-b11d2321611f10b64663Spectrum
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 ID62449
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available