5-chloro-α,α,α-trifluoro-2-nitrotoluene (CED0191297)

Record Information
Version1.0
Creation Date2016-06-03 12:30:28 UTC
Update Date2026-08-23 23:51:19 UTC
Accession NumberCHEM044716
Identification
Common Name5-chloro-α,α,α-trifluoro-2-nitrotoluene
ClassSmall Molecule
Description
5-chloro-α,α,α-trifluoro-2-nitrotoluene is an organic compound with the formula C7H3ClF3NO2 and an average molecular weight of 225.55 g/mol. 5-chloro-α,α,α-trifluoro-2-nitrotoluene belongs to the trifluoromethylbenzenes, a subclass of benzene and substituted derivatives within the organic compounds. This compound is categorized under the superclass of benzenoids. It has been found in or released from one recorded source, which is drinking water within drinking water and water supplies. The recorded exposure route for this substance is oral.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC7H3ClF3NO2
Average Molecular Mass225.550 g/mol
Monoisotopic Mass224.980 g/mol
CAS Registry Number118-83-2
IUPAC Name4-chloro-1-nitro-2-(trifluoromethyl)benzene
Traditional Name4-chloro-1-nitro-2-(trifluoromethyl)benzene
SMILESFC(F)(F)C1=C(C=CC(Cl)=C1)N(=O)=O
InChI IdentifierInChI=1S/C7H3ClF3NO2/c8-4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1-3H
InChI KeyCFPIGEXZPWTNOR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassTrifluoromethylbenzenes
Direct ParentTrifluoromethylbenzenes
Alternative Parents
Substituents
  • Trifluoromethylbenzene
  • Nitrobenzene
  • Nitroaromatic compound
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • C-nitro compound
  • Organic nitro compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Alkyl fluoride
  • Organochloride
  • Organofluoride
  • Organohalogen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alkyl halide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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 Solubility0.0063 g/LALOGPS
logP3.15ALOGPS
logP3.4ChemAxon
logS-4.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area45.82 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.16 m³·mol⁻¹ChemAxon
Polarizability15.78 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0090000000-f5767d917ebf9a94d8baNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0090000000-79f25f6562156adbd2f1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-3920000000-ba2df8bc444e9739d931Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0090000000-57c7d7df5db3fd49c3d3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0090000000-ffc3799e50a911754965Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0090000000-0881f28020d14d237ffcNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
794.0Log mg/kg[450:1400]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
115Drinking waterDrinking water & water supplyNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureProtoporphyrinogen oxidase, mitochondrialO24164Nicotiana tabacumPredicted (SEA)0.778492
Androgen receptor structureClick to view 3D structureAndrogen receptorP10275HumansPredicted (SEA)45.7753
Click to view 3D structureTransmembrane protease serine 4Q9NRS4HumansPredicted (SEA)5.60514
Click to view 3D structureAndrogen receptorP15207Rattus norvegicusPredicted (SEA)23.8997
Click to view 3D structureCarboxylesteraseB3TNN2Loxostege sticticalisPredicted (SEA)0.856341
Click to view 3D structureP2Y purinoceptor 6Q15077HumansPredicted (SEA)19.1509
Click to view 3D structureBranched-chain-amino-acid aminotransferase, cytosolicP54690Rattus norvegicusPredicted (SEA)12.4559
Click to view 3D structureBranched-chain-amino-acid aminotransferase, mitochondrialO35854Rattus norvegicusPredicted (SEA)12.4559
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)247.716
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)678.923
Click to view 3D structurePutative nitroreductaseQ4A0P1Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)Predicted (SEA)5.0602
5-hydroxytryptamine receptor 6 structureClick to view 3D structure5-hydroxytryptamine receptor 6P50406HumansPredicted (SEA)994.29
Fatty acid synthase structureClick to view 3D structureFatty acid synthaseP49327HumansPredicted (SEA)214.708
Sphingosine 1-phosphate receptor 4 structureClick to view 3D structureSphingosine 1-phosphate receptor 4O95977HumansPredicted (SEA)196.024
D(1B) dopamine receptor structureClick to view 3D structureD(1B) dopamine receptorP21918HumansPredicted (SEA)562.071
Click to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)717.225
Tyrosine-protein kinase JAK2 structureClick to view 3D structureTyrosine-protein kinase JAK2O60674HumansPredicted (SEA)2907.9
Click to view 3D structureCatechol O-methyltransferaseP22734Rattus norvegicusPredicted (SEA)18.2946
Click to view 3D structureThioredoxin reductaseP61076Plasmodium falciparum 3D7Predicted (SEA)4.43741
Endolysin structureClick to view 3D structureEndolysinP00720Enterobacteria phage T4Predicted (SEA)28.2593
Holo-[acyl-carrier-protein] synthase structureClick to view 3D structureHolo-[acyl-carrier-protein] synthaseP96618Bacillus subtilis (strain 168)Predicted (SEA)7.00643
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)3633.85
Glycogen synthase kinase-3 alpha structureClick to view 3D structureGlycogen synthase kinase-3 alphaP49840HumansPredicted (SEA)2724.1
Serine/threonine-protein kinase Chk1 structureClick to view 3D structureSerine/threonine-protein kinase Chk1O14757HumansPredicted (SEA)2729.39
Mitogen-activated protein kinase 1 structureClick to view 3D structureMitogen-activated protein kinase 1P28482HumansPredicted (SEA)2612.46
Concentrations
Not Available
External Links
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 ID67052
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References