(4-(Trifluoromethyl)phenyl)boronic acid (CED0005822)

Record Information
Version1.0
Creation Date2026-04-06 10:20:52 UTC
Update Date2026-08-24 03:39:22 UTC
SynCED IDCED0005822
Secondary Accession Numbers
  • CHEM122539
Identification
Common Name(4-(Trifluoromethyl)phenyl)boronic acid
ClassSmall Molecule
Description
(4-(Trifluoromethyl)phenyl)boronic acid belongs to the trifluoromethylbenzenes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the chemical formula C7H6B1F3O2 and an average molecular weight of 189.93 g/mol. It has been identified as being found in or released from one recorded source: Electrical & Electronic Equipment (Auxiliary Devices).
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC7H6B1F3O2
Average Molecular Mass189.930 g/mol
Monoisotopic Mass190.041 g/mol
CAS Registry Number128796-39-4
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C7H6BF3O2/c9-7(10,11)5-1-3-6(4-2-5)8(12)13/h1-4,12-13H
InChI KeyALMFIOZYDASRRC-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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 PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
931.0 Log mg/kg [520:1700]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
CEDs000507Auxiliary Devices?Auxiliary devices, such as capacitors, transformers, and circuit breakers, are integral components in various electronic systems.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
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
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementPubChem
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementPubChem
CEDs000603Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.Agriculture & land managementPubChem
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.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
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
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Fatty-acid amide hydrolase 1 structureClick to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.535
Applicability Domain
1.0
Statistical Significance
5.20e-04
Supporting Reference Compounds
102
E-value
4.04816
Beta-lactamase structureClick to view 3D structureBeta-lactamaseP00811Escherichia coli (strain K12)Predicted (SEA)
Prediction Confidence Score
0.534
Applicability Domain
1.0
Statistical Significance
2.00e-05
Supporting Reference Compounds
35
E-value
0.155698
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.416
Applicability Domain
0.458
Statistical Significance
0.006
Supporting Reference Compounds
472
E-value
46.6317
Carbonic anhydrase structureClick to view 3D structureCarbonic anhydraseQ5AJ71Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)Predicted (SEA)
Prediction Confidence Score
0.392
Applicability Domain
0.458
Statistical Significance
9.80e-04
Supporting Reference Compounds
68
E-value
7.62922
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.387
Applicability Domain
0.435
Statistical Significance
0.0081
Supporting Reference Compounds
407
E-value
63.3693
Lipoprotein lipase structureClick to view 3D structureLipoprotein lipaseP06858HumansPredicted (SEA)
Prediction Confidence Score
0.356
Applicability Domain
0.458
Statistical Significance
2.00e-05
Supporting Reference Compounds
9
E-value
0.155698
Autotaxin structureClick to view 3D structureAutotaxinQ13822HumansPredicted (SEA)
Prediction Confidence Score
0.345
Applicability Domain
0.435
Statistical Significance
0.0011
Supporting Reference Compounds
40
E-value
8.25202
Subtilisin BL structureClick to view 3D structureSubtilisin BLP29599Bacillus lentusPredicted (SEA)
Prediction Confidence Score
0.339
Applicability Domain
0.458
Statistical Significance
2.00e-05
Supporting Reference Compounds
2
E-value
0.155698
Envelope phospholipase OPG057 structureClick to view 3D structureEnvelope phospholipase OPG057P04021Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))Predicted (SEA)
Prediction Confidence Score
0.308
Applicability Domain
0.308
Statistical Significance
0.0013
Supporting Reference Compounds
1
E-value
10.5096
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)
Prediction Confidence Score
0.274
Applicability Domain
0.423
Statistical Significance
0.0197
Supporting Reference Compounds
104
E-value
153.441
Click to view 3D structureVoltage-gated potassium channel KCNC1P25122Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.268 Low confidence
Statistical Significance
7.60e-04
Supporting Reference Compounds
1
E-value
5.91654
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.255
Applicability Domain
0.286 Low confidence
Statistical Significance
0.1338
Supporting Reference Compounds
451
E-value
1041.54
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)
Prediction Confidence Score
0.251
Applicability Domain
0.333
Statistical Significance
0.0825
Supporting Reference Compounds
201
E-value
642.1
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 2P11507Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.25 Low confidence
Statistical Significance
5.70e-04
Supporting Reference Compounds
1
E-value
4.43741
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.279 Low confidence
Statistical Significance
0.1006
Supporting Reference Compounds
192
E-value
783.319
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.268 Low confidence
Statistical Significance
0.551
Supporting Reference Compounds
1498
E-value
4289.18
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.247
Applicability Domain
0.279 Low confidence
Statistical Significance
0.2076
Supporting Reference Compounds
506
E-value
1616.54
Click to view 3D structureATP-dependent Clp protease proteolytic subunitQ5F914Neisseria gonorrhoeaePredicted (SEA)
Prediction Confidence Score
0.245
Applicability Domain
0.245 Low confidence
Statistical Significance
0.0014
Supporting Reference Compounds
1
E-value
10.8989
Click to view 3D structureSRSF protein kinase 1O70551Mus musculusPredicted (SEA)
Prediction Confidence Score
0.245
Applicability Domain
0.245 Low confidence
Statistical Significance
0.0164
Supporting Reference Compounds
1
E-value
127.517
Nuclear receptor ROR-gamma structureClick to view 3D structureNuclear receptor ROR-gammaP51449HumansPredicted (SEA)
Prediction Confidence Score
0.244
Applicability Domain
0.321
Statistical Significance
0.0351
Supporting Reference Compounds
102
E-value
273.095
Subtilisin Carlsberg structureClick to view 3D structureSubtilisin CarlsbergP00780Bacillus licheniformisPredicted (SEA)
Prediction Confidence Score
0.238
Applicability Domain
0.257 Low confidence
Statistical Significance
1.90e-04
Supporting Reference Compounds
2
E-value
1.47914
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)
Prediction Confidence Score
0.238
Applicability Domain
0.255 Low confidence
Statistical Significance
0.3041
Supporting Reference Compounds
562
E-value
2367.78
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)
Prediction Confidence Score
0.237
Applicability Domain
0.321
Statistical Significance
0.095
Supporting Reference Compounds
174
E-value
739.879
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)
Prediction Confidence Score
0.237
Applicability Domain
0.279 Low confidence
Statistical Significance
0.5049
Supporting Reference Compounds
793
E-value
3930.61
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.234
Applicability Domain
0.279 Low confidence
Statistical Significance
0.1344
Supporting Reference Compounds
127
E-value
1046.37
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available