(3,4-difluorophenyl)boronic acid (CED0040345)

Record Information
Version1.0
Creation Date2026-08-23 10:36:37 UTC
Update Date2026-08-23 10:36:37 UTC
Accession NumberCHEM231553
Identification
Common Name(3,4-difluorophenyl)boronic acid
ClassSmall Molecule
Description
(3,4-difluorophenyl)boronic acid belongs to the halobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the chemical formula C6H5BF2O2 and an average molecular weight of 157.91 g/mol. It has been identified as being found in or released from two recorded sources, specifically electrical and electronic equipment such as antennas and auxiliary devices.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC6H5BF2O2
Average Molecular Mass157.910 g/mol
Monoisotopic Mass158.035 g/mol
CAS Registry Number168267-41-2
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C6H5BF2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,10-11H
InChI KeyRMGYQBHKEWWTOY-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
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
964.0Log mg/kg[540:1700]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Beta-lactamase structureClick to view 3D structureBeta-lactamaseP00811Escherichia coli (strain K12)Predicted (SEA)0.856341
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)69.5194
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)18.2946
Click to view 3D structureCarbonic anhydraseQ5AJ71Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)Predicted (SEA)12.3002
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)84.5443
Click to view 3D structureSubtilisin BLP29599Bacillus lentusPredicted (SEA)0.155698
Subtilisin Carlsberg structureClick to view 3D structureSubtilisin CarlsbergP00780Bacillus licheniformisPredicted (SEA)0.0778492
Lipoprotein lipase structureClick to view 3D structureLipoprotein lipaseP06858HumansPredicted (SEA)1.24559
Autotaxin structureClick to view 3D structureAutotaxinQ13822HumansPredicted (SEA)29.8941
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)599.828
D-alanyl-D-alanine carboxypeptidase structureClick to view 3D structureD-alanyl-D-alanine carboxypeptidaseP39045Actinomadura sp. (strain R39)Predicted (SEA)31.6846
Click to view 3D structureProstaglandin G/H synthase 2P70682Cavia porcellusPredicted (SEA)41.805
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)2261.29
Click to view 3D structureChymotrypsinogen AP00766Bos taurusPredicted (SEA)671.917
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)2029.68
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)1595.44
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)7036.01
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)7480.61
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)7138.93
Vascular endothelial growth factor receptor 1 structureClick to view 3D structureVascular endothelial growth factor receptor 1P17948HumansPredicted (SEA)6669.5
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)3625.36
Click to view 3D structureReplicative DNA helicaseQ9HUN3Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)Predicted (SEA)498.235
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)7298.44
D-amino-acid oxidase structureClick to view 3D structureD-amino-acid oxidaseP14920HumansPredicted (SEA)643.346
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)4689.95
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available