Record Information
Version1.0
Creation Date2016-05-19 02:14:30 UTC
Update Date2016-11-09 01:09:44 UTC
Accession NumberCHEM006495
Identification
Common NameMETHYL ACRYLATE-DVB(2%), COPOLYMER, AMINOLYZED WITH DMAPA
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • My Exposome Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
Methyl trifluoromethanesulfonic acidGenerator
Methyl trifluoromethanesulphonateGenerator
Methyl trifluoromethanesulphonic acidGenerator
Methyl triflateMeSH
Triflic acid methyl esterMeSH
Trifluoromethanesulfonic acid methyl esterMeSH
Chemical FormulaC2H3F3O3S
Average Molecular Mass164.100 g/mol
Monoisotopic Mass163.975 g/mol
CAS Registry Number977083-09-2
IUPAC Namemethyl trifluoromethanesulfonate
Traditional Nametriflate ester
SMILESCOS(=O)(=O)C(F)(F)F
InChI IdentifierInChI=1S/C2H3F3O3S/c1-8-9(6,7)2(3,4)5/h1H3
InChI KeyOIRDBPQYVWXNSJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as trifluoromethanesulfonates. These are alkanesulfonic acids, that contain a sulfonate group that is substituted with a trifluoromethyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfonic acids and derivatives
Sub ClassOrganosulfonic acids and derivatives
Direct ParentTrifluoromethanesulfonates
Alternative Parents
Substituents
  • Trifluoromethanesulfonate
  • Sulfonic acid ester
  • Organosulfonic acid ester
  • Methanesulfonate
  • Sulfonyl
  • Trihalomethane
  • Alkyl fluoride
  • Hydrocarbon derivative
  • Halomethane
  • Organic oxide
  • Organosulfur compound
  • Organooxygen compound
  • Organofluoride
  • Organohalogen compound
  • Organic oxygen compound
  • Alkyl halide
  • 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 Solubility2.9 g/LALOGPS
logP1.83ALOGPS
logP1.53ChemAxon
logS-1.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity21.46 m³·mol⁻¹ChemAxon
Polarizability9.73 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-8d36803d5ce5bf4498efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03e9-0900000000-e3b83056560389560e6eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01q9-0900000000-2c535b2a74aecfddeaf3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-a09ba871de42aeb344e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03e9-1900000000-4f81982055850cf7be54Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0900000000-eee5864a9042f7dfcddcSpectrum
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 ID9526
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available