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Record Information
Version1.0
Creation Date2016-05-19 01:33:35 UTC
Update Date2016-11-09 01:09:16 UTC
Accession NumberCHEM004058
Identification
Common NameCumene hydroperoxide
ClassSmall Molecule
DescriptionTrichlorotrifluoroethane, also called 1,1,1-Trichloro-2,2,2-trifluoroethane or CFC-113a is a chlorofluorocarbon (CFC). It has the formula Cl3C-CF3.
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • OSHA Hazardous Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
1,1,1-Trichloro-2,2,2-trifluoroethaneMeSH
Freon 113aMeSH
CFC-113aMeSH
Chemical FormulaC2Cl3F3
Average Molecular Mass187.370 g/mol
Monoisotopic Mass185.902 g/mol
CAS Registry Number80-15-9
IUPAC Name1,1,1-trichloro-2,2,2-trifluoroethane
Traditional Nametrichlorotrifluoroethane
SMILESFC(F)(F)C(Cl)(Cl)Cl
InChI IdentifierInChI=1S/C2Cl3F3/c3-1(4,5)2(6,7)8
InChI KeyBOSAWIQFTJIYIS-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as chlorofluorocarbons. These are alkyhalide compounds that are composed only of chlorine, fluorine, and carbon atoms.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassAlkyl chlorides
Direct ParentChlorofluorocarbons
Alternative Parents
Substituents
  • Chlorofluorocarbon
  • Hydrocarbon derivative
  • Organofluoride
  • Organochloride
  • Alkyl fluoride
  • 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 Solubility0.18 g/LALOGPS
logP3.17ALOGPS
logP2.7ChemAxon
logS-3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity27.37 m³·mol⁻¹ChemAxon
Polarizability10.69 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-2810e260780354376f67View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-2810e260780354376f67View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0900000000-2810e260780354376f67View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-24030ec707f0db03339cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-24030ec707f0db03339cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0900000000-24030ec707f0db03339cView in MoNA
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 Link1,1,1-Trichloro-2,2,2-trifluoroethane
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID9635
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available