2-Chloro-1,1,1-trifluoroethane (CED0014296)

Record Information
Version1.0
Creation Date2016-05-19 01:32:47 UTC
Update Date2026-08-22 09:32:15 UTC
SynCED IDCED0014296
Secondary Accession Numbers
  • CHEM004027
Identification
Common Name2-Chloro-1,1,1-trifluoroethane
ClassSmall Molecule
Description
2-Chloro-1,1,1-trifluoroethane is an organic compound with the chemical formula C2H2ClF3 and an average molecular weight of 118.48 g/mol. 2-Chloro-1,1,1-trifluoroethane belongs to the organofluorides, a class of organohalogen compounds within the organic compounds. This substance is found in or released from eight recorded sources across several sectors. Within the category of electrical and electronic equipment, it is associated with electrodes, fixed capacitors and their manufacture, hybrid capacitors, antennas, and conductors or conductive bodies characterised by the conductive materials. In the realm of food, food processing and cookware, it is linked to food preservation and fermentation processes for beer. Additionally, the compound is found in household cleaning and consumer products, specifically within soap detergents.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
1,1,1-Trifluoro-2-chloroethaneMeSH
1-Chloro-2,2,2-trifluoroethaneMeSH
2-CTEMeSH
2-Chloro-1,1,1,-trifluoroethaneMeSH
FC-133aMeSH
Chemical FormulaC2H2ClF3
Average Molecular Mass118.480 g/mol
Monoisotopic Mass117.980 g/mol
CAS Registry Number75-88-7
IUPAC Name2-chloro-1,1,1-trifluoroethane
Traditional Name1,1,1-trifluoro-2-chloroethane
SMILESFC(F)(F)CCl
InChI IdentifierInChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2
InChI KeyCYXIKYKBLDZZNW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organofluorides. Organofluorides are compounds containing a chemical bond between a carbon atom and a fluorine atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassOrganofluorides
Sub ClassNot Available
Direct ParentOrganofluorides
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Organofluoride
  • Organochloride
  • Alkyl halide
  • Alkyl fluoride
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility19 g/LALOGPS
logP1.82ALOGPS
logP1.79ChemAxon
logS-0.79ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity16.76 m³·mol⁻¹ChemAxon
Polarizability6.74 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-014i-9500000000-21699dfe7df3d3d38faaNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0900000000-6937337253228e23261cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0900000000-064c7abc976954a6bb70Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-9000000000-4946c9e6052e9e5f164dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0900000000-bc107f97707f815efaa8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-2900000000-b50256e1af92897fc640Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-9400000000-76beb7565f866d531204Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0900000000-bdbba901b424d43a23e3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0900000000-bdbba901b424d43a23e3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-9100000000-86676518a72bcf714f18Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0900000000-0001d40e4c84a4e63285Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0900000000-0001d40e4c84a4e63285Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0900000000-0001d40e4c84a4e63285Not AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
534.0 Log mg/kg [300:950]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
CEDs000181Ballast water?Ballast water, taken on by ships to maintain stability and balance, often contains a diverse array of microorganisms, including bacteria, viruses, and plankton.Marine, shipping & aquaculturePubChem
CEDs000182Bilge water?Bilge water is a byproduct generated from the accumulation of water in the lowest part of a ship's hull, which may include a mixture of seawater, oil, fuel residues, and various contaminants.Marine, shipping & aquaculturePubChem
CEDs000506Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.Electrical & Electronic EquipmentPubChem
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.Electrical & Electronic EquipmentPubChem
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentPubChem
CEDs000521Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.Electrical & Electronic EquipmentPubChem
CEDs000524Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.Electrical & Electronic EquipmentPubChem
CEDs000544Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.Food, food processing & cookwarePubChem
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
CEDs000563Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.Household cleaning & consumer productsPubChem
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000613Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.Personal care & cosmeticsPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000642Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.Textiles, leather & furnishingsPubChem
CEDs000643Headwear?Headwear made from synthetic materials often incorporates chemicals used in the manufacturing and finishing processes, such as dyes, flame retardants, and water repellents.Textiles, leather & furnishingsPubChem
CEDs000657Surface Finishing Of Leather?Surface finishing of leather often involves the use of various synthetic chemicals, including dyes, resins, and finishing agents.Textiles, leather & furnishingsPubChem
CEDs000662Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.Textiles, leather & furnishingsPubChem
CEDs000665Fire Extinguishers?Fire extinguishers contain various synthetic chemicals designed to suppress flames and prevent the spread of fire.Fire suppression systems & agentsPubChem
CEDs000667Gaseous Fire Fighting?Gaseous fire fighting systems utilize synthetic chemicals, such as halocarbons and inert gases, to suppress fires through chemical and physical processes.Fire suppression systems & agentsPubChem
CEDs000668Non-PFAS Fire Fighting Foam?Non-PFAS fire fighting foam refers to fire suppression agents that do not contain per- and polyfluoroalkyl substances (PFAS), which are synthetic chemicals known for their water- and grease-resistant properties.Fire suppression systems & agentsPubChem
CEDs000669PFAS Fire Fighting Foam?PFAS fire fighting foam refers to a class of synthetic foams containing per- and polyfluoroalkyl substances (PFAS), which are designed to suppress flammable liquid fires.Fire suppression systems & agentsPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000727Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.Paper, pulp & fiber productsPubChem
CEDs000734Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.Building & ConstructionPubChem
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructurePubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
CEDs02591AtmosphereAir, dust & atmospheric transportPMC11747578
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Phosphoglycerate kinase structureClick to view 3D structurePhosphoglycerate kinaseP00560Saccharomyces cerevisiae S288cPredicted (SEA)
Prediction Confidence Score
0.148
Applicability Domain
0.148 Low confidence
Statistical Significance
0.0019
Supporting Reference Compounds
1
E-value
15.0249
Juvenile hormone esterase structureClick to view 3D structureJuvenile hormone esteraseQ9GPG0Manduca sextaPredicted (SEA)
Prediction Confidence Score
0.141
Applicability Domain
0.154 Low confidence
Statistical Significance
0.0178
Supporting Reference Compounds
2
E-value
138.961
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)
Prediction Confidence Score
0.141
Applicability Domain
0.154 Low confidence
Statistical Significance
0.6653
Supporting Reference Compounds
55
E-value
5179.15
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)
Prediction Confidence Score
0.14
Applicability Domain
0.154 Low confidence
Statistical Significance
0.6904
Supporting Reference Compounds
40
E-value
5375.1
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)
Prediction Confidence Score
0.139
Applicability Domain
0.154 Low confidence
Statistical Significance
0.963
Supporting Reference Compounds
106
E-value
7496.57
Liver carboxylesterase structureClick to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.137
Applicability Domain
0.154 Low confidence
Statistical Significance
0.4141
Supporting Reference Compounds
20
E-value
3223.97
Click to view 3D structureCG8425-PA [Drosophila melanogaster]A1ZA98Drosophila melanogasterPredicted (SEA)
Prediction Confidence Score
0.136
Applicability Domain
0.154 Low confidence
Statistical Significance
0.0224
Supporting Reference Compounds
4
E-value
174.616
Receptor-type tyrosine-protein phosphatase zeta structureClick to view 3D structureReceptor-type tyrosine-protein phosphatase zetaP23471HumansPredicted (SEA)
Prediction Confidence Score
0.132
Applicability Domain
0.143 Low confidence
Statistical Significance
0.0618
Supporting Reference Compounds
2
E-value
480.952
Acylcarnitine hydrolase structureClick to view 3D structureAcylcarnitine hydrolaseQ91WG0Mus musculusPredicted (SEA)
Prediction Confidence Score
0.131
Applicability Domain
0.133 Low confidence
Statistical Significance
0.0272
Supporting Reference Compounds
2
E-value
211.75
Click to view 3D structureLiver carboxylesterase B-1Q63010Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.127
Applicability Domain
0.129 Low confidence
Statistical Significance
0.0322
Supporting Reference Compounds
6
E-value
250.441
Click to view 3D structureEsteraseA3QR02Chilo suppressalisPredicted (SEA)
Prediction Confidence Score
0.125
Applicability Domain
0.125 Low confidence
Statistical Significance
0.023
Supporting Reference Compounds
1
E-value
178.82
Acetylpolyamine amidohydrolase structureClick to view 3D structureAcetylpolyamine amidohydrolaseQ48935Mycoplana ramosaPredicted (SEA)
Prediction Confidence Score
0.121
Applicability Domain
0.121 Low confidence
Statistical Significance
0.0346
Supporting Reference Compounds
1
E-value
269.28
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.121
Applicability Domain
0.176 Low confidence
Statistical Significance
0.9952
Supporting Reference Compounds
242
E-value
7747.87
Click to view 3D structure3-ketoacyl-CoA synthase 20Q9FG87Arabidopsis thalianaPredicted (SEA)
Prediction Confidence Score
0.115
Applicability Domain
0.115 Low confidence
Statistical Significance
0.0064
Supporting Reference Compounds
1
E-value
49.7457
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.115
Applicability Domain
0.176 Low confidence
Statistical Significance
0.9993
Supporting Reference Compounds
472
E-value
7779.55
Inward rectifier potassium channel 2 structureClick to view 3D structureInward rectifier potassium channel 2P35561Mus musculusPredicted (SEA)
Prediction Confidence Score
0.114
Applicability Domain
0.114 Low confidence
Statistical Significance
0.5948
Supporting Reference Compounds
1
E-value
4630.16
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.114
Applicability Domain
0.176 Low confidence
Statistical Significance
0.9992
Supporting Reference Compounds
407
E-value
7778.54
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)
Prediction Confidence Score
0.114
Applicability Domain
0.148 Low confidence
Statistical Significance
0.9961
Supporting Reference Compounds
165
E-value
7754.25
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.113
Applicability Domain
0.143 Low confidence
Statistical Significance
0.9992
Supporting Reference Compounds
372
E-value
7778.77
Fatty-acid amide hydrolase 1 structureClick to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.112
Applicability Domain
0.154 Low confidence
Statistical Significance
0.9941
Supporting Reference Compounds
102
E-value
7738.84
Putative agmatine deiminase structureClick to view 3D structurePutative agmatine deiminaseQ8DW17Streptococcus mutans serotype c (strain ATCC 700610 / UA159)Predicted (SEA)
Prediction Confidence Score
0.111
Applicability Domain
0.111 Low confidence
Statistical Significance
0.0224
Supporting Reference Compounds
1
E-value
174.771
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)
Prediction Confidence Score
0.108
Applicability Domain
0.135 Low confidence
Statistical Significance
0.9997
Supporting Reference Compounds
1245
E-value
7782.9
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)
Prediction Confidence Score
0.108
Applicability Domain
0.132 Low confidence
Statistical Significance
0.9983
Supporting Reference Compounds
226
E-value
7772.08
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)
Prediction Confidence Score
0.108
Applicability Domain
0.132 Low confidence
Statistical Significance
0.9983
Supporting Reference Compounds
227
E-value
7772.08
Click to view 3D structureFatty-acid amide hydrolase 1O08914Mus musculusPredicted (SEA)
Prediction Confidence Score
0.107
Applicability Domain
0.154 Low confidence
Statistical Significance
0.9823
Supporting Reference Compounds
46
E-value
7647.21
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0245048
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link2-Chloro-1,1,1-trifluoroethane
Chemspider ID6168
ChEBI IDNot Available
PubChem Compound ID6408
Kegg Compound IDC19367
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available