Ethane, 1,1,2-trichloro-1,2,2,-trifluoro- (CHEM004031)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:32:55 UTC
Update Date2016-10-28 10:01:04 UTC
Accession NumberCHEM004031
Identification
Common NameEthane, 1,1,2-trichloro-1,2,2,-trifluoro-
ClassSmall Molecule
DescriptionIt is used in freezing of foods CFC-113 is a very unreactive chlorofluorocarbon, that will stay in the atmosphere for a great deal of time if it is released. CFC-113 will stay in the atmosphere long enough that it will cycle out of the troposphere and into the stratosphere. In the stratosphere, CFC-113 can be broken up by ultraviolet radiation, creating chlorine radicals, which can in turn react with ozone molecules to form molecular oxygen (O2), leading to the overall depletion of stratospheric ozone. The amount of CFC-113 in the atmosphere has stayed relatively stable, at about 80 parts per trillion, since the early 1990s.; CFC-113 was one of the many forms of CFCs that were made to eliminate toxic and flammable substances in the areas that they were used. It has been used as a cooling agent in refrigerants and air conditioners, aerosol propellant, and a cleansing agent for electrical and electronic components. CFC-113 is one of the three most popular CFCs, along with CFC-11 and CFC-12 and saw much use in its time. CFC-113 has a unique property that makes it perfect for cooling systems. When it is in a gas form and compressed, it heats up, when it is expanded, it cools. This makes them ideal for the vapor compression cycle systems. They were also very desirable because of their low toxicity, non-flammability, thermophysical properties, and normal boiling point. CFC-113 also has a flexible form so it was used in the production of plastics, packaging material, insulation, foams for cushioning, and things like the soles of your shoes. CFC-113 has such a low flammability and low toxicity that it was also used as a cleaner for delicate electrical equipment, fabrics, and even metals. Because it would not warm the product it was cleaning, catch fire with a spark or react to and other chemicals it was ideal for this purpose. CFC-113 in laboratory analytics has been replaced by other solvents.; Trichlorotrifluoroethane, also called 1,1,2-Trichloro-1,2,2-trifluoroethane or CFC-113 is a chlorofluorocarbon. It has the formula Cl2FC-CClF2.
Contaminant Sources
  • Clean Air Act Chemicals
  • DEA Chemicals
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,1,2-Trichloro-1,2,2-trifluoro-ethaneHMDB
1,1,2-Trichloro-1,2,2-trifluoroethane (CFC-113)HMDB
1,1,2-Trichloro-trifluoroethaneHMDB
1,1,2-TrichlorotrifluoroethaneHMDB
1,1,2-Trichlorotrifluoroethane (freon 113)HMDB
1,1,2-Trifluoro-1,2,2-trichloroethaneHMDB
1,1,2-TrifluorotrichloroethaneHMDB
1,2,2-TrichlorotrifluoroethaneHMDB
1,2,2-TrifluorotrichloroethaneHMDB
Arcton 113HMDB
Arcton 63HMDB
ArkloneHMDB
Arklone pHMDB
Asahifron 113HMDB
CFC 113HMDB
CFCL2cf2CLHMDB
Chlorinated fluorocarbonHMDB
Chlorofluorocarbon 113HMDB
Daiflon S 3HMDB
Diflon S-3HMDB
Distillex DS5HMDB
Eskimon 113HMDB
Flugene 113HMDB
ForaneHMDB
Forane 113HMDB
Freon 113HMDB
Freon 113 TR-THMDB
Freon 113TR-THMDB
Freon F113HMDB
Freon R 113HMDB
Freon TFHMDB
Freon TF (113)HMDB
FridohnaHMDB
Frigen 113HMDB
Frigen 113 TRHMDB
Frigen 113 TR-aHMDB
Frigen 113 TR-NHMDB
Frigen 113 TR-THMDB
Frigen 113aHMDB
Frigen 113TRHMDB
Frigen 113TR-NHMDB
Frigen 113TR-THMDB
Fron 113HMDB
Fronsolve 113HMDB
Genesolv DHMDB
Genesolv D sslventHMDB
Genetron 113HMDB
Genetron(R) 113HMDB
Halocarbon 113HMDB
Isceon 113HMDB
Kaiser chemicals 11HMDB
Kaltron 113MDRHMDB
Khladon 113HMDB
LEDON 113HMDB
MS-180 Freon TF solvHMDB
Propellant 113HMDB
R 113 (Halocarbon)HMDB
R 113(Halocarbon)HMDB
Racon 113HMDB
Refrigerant 113HMDB
Refrigerant R 113HMDB
Trichloro 1,2,2-trifluoroethaneHMDB
TrichlorotrifluoroethaneHMDB
Ucon 113/halocarbon 113HMDB
Ucon fluorocarbon 113HMDB
Chemical FormulaC2Cl3F3
Average Molecular Mass187.376 g/mol
Monoisotopic Mass185.902 g/mol
CAS Registry Number76-13-1
IUPAC Name1,1,2-trichloro-1,2,2-trifluoroethane
Traditional Name1,1,2-trichlorotrifluoroethane
SMILESFC(F)(Cl)C(F)(Cl)Cl
InChI IdentifierInChI=1S/C2Cl3F3/c3-1(4,6)2(5,7)8
InChI KeyAJDIZQLSFPQPEY-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 Solubility0.2 g/LALOGPS
logP3.03ALOGPS
logP2.7ChemAxon
logS-3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity27.37 m³·mol⁻¹ChemAxon
Polarizability10.62 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uxr-3900000000-df31e868d17737490158Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-2810e260780354376f67Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-2810e260780354376f67Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0900000000-2810e260780354376f67Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-24030ec707f0db03339cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-24030ec707f0db03339cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0900000000-24030ec707f0db03339cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-de895e1b22f27fc1d92cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-de895e1b22f27fc1d92cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0900000000-247c766c4ae36e619022Spectrum
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 IDHMDB0031155
FooDB IDFDB003169
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link1,1,2-Trichloro-1,2,2-trifluoroethane
Chemspider ID6188
ChEBI ID598103
PubChem Compound ID6428
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.