[2-chloro-4-(trifluoromethyl)phenyl]boronic acid (CED0204715)

Record Information

Version

1.0

Creation Date

2026-08-24 01:44:11 UTC

Update Date

2026-08-24 01:44:11 UTC

SynCED ID

CED0204715

Secondary Accession Numbers

CHEM242122

Identification

Common Name

[2-chloro-4-(trifluoromethyl)phenyl]boronic acid

Class

Small Molecule

Description

[2-chloro-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 formula C7H5BClF3O2 and an average molecular weight of 224.37 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₇H₅BClF₃O₂

Average Molecular Mass

224.370 g/mol

Monoisotopic Mass

224.002 g/mol

CAS Registry Number

254993-59-4

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C7H5BClF3O2/c9-6-3-4(7(10,11)12)1-2-5(6)8(13)14/h1-3,13-14H

InChI Key

JKSUCAFAUNSPLO-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
639.0 Log mg/kg [360:1100]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Subtilisin BL	P29599	Bacillus lentus	Predicted (SEA)	Prediction Confidence Score 0.379 Applicability Domain 0.552 Statistical Significance 1.00e-05 Supporting Reference Compounds 2 E-value 0.0778492
Click to view 3D structure	Subtilisin Carlsberg	P00780	Bacillus licheniformis	Predicted (SEA)	Prediction Confidence Score 0.371 Applicability Domain 0.552 Statistical Significance 1.00e-05 Supporting Reference Compounds 2 E-value 0.0778492
Click to view 3D structure	Protoporphyrinogen oxidase, mitochondrial	O24164	Nicotiana tabacum	Predicted (SEA)	Prediction Confidence Score 0.327 Applicability Domain 0.327 Statistical Significance 3.00e-04 Supporting Reference Compounds 1 E-value 2.33548
Click to view 3D structure	ACCase	H9BT73	Alopecurus japonicus	Predicted (SEA)	Prediction Confidence Score 0.308 Applicability Domain 0.308 Statistical Significance 5.80e-04 Supporting Reference Compounds 1 E-value 4.51525
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.467 Statistical Significance 0.0181 Supporting Reference Compounds 102 E-value 140.674
Click to view 3D structure	Beta-lactamase	P00811	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.271 Applicability Domain 0.467 Statistical Significance 6.20e-04 Supporting Reference Compounds 35 E-value 4.82665
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.271 Applicability Domain 0.313 Statistical Significance 0.3375 Supporting Reference Compounds 1498 E-value 2627.49
Click to view 3D structure	SRSF protein kinase 1	O70551	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.264 Low confidence Statistical Significance 0.0085 Supporting Reference Compounds 1 E-value 66.4832
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.277 Low confidence Statistical Significance 0.3384 Supporting Reference Compounds 1660 E-value 2634.42
Click to view 3D structure	Serine/threonine-protein kinase TNNI3K	Q5GIG6	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.262 Low confidence Statistical Significance 0.0058 Supporting Reference Compounds 1 E-value 45.3082
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.286 Low confidence Statistical Significance 0.1519 Supporting Reference Compounds 562 E-value 1182.92
Click to view 3D structure	5-hydroxytryptamine receptor 1B	P28564	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.286 Low confidence Statistical Significance 0.0472 Supporting Reference Compounds 154 E-value 367.604
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.286 Low confidence Statistical Significance 0.1446 Supporting Reference Compounds 541 E-value 1125.39
Click to view 3D structure	Cyclin-dependent kinase 5	Q00535	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.284 Low confidence Statistical Significance 0.2583 Supporting Reference Compounds 779 E-value 2011.23
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.286 Low confidence Statistical Significance 0.2235 Supporting Reference Compounds 823 E-value 1740.24
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.313 Statistical Significance 0.109 Supporting Reference Compounds 425 E-value 848.557
Click to view 3D structure	Heme ligase	Q8IL04	Plasmodium falciparum (isolate 3D7)	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.255 Low confidence Statistical Significance 0.0014 Supporting Reference Compounds 1 E-value 10.9767
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.286 Low confidence Statistical Significance 0.3096 Supporting Reference Compounds 906 E-value 2410.45
Click to view 3D structure	Mitogen-activated protein kinase 14	Q16539	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.269 Low confidence Statistical Significance 0.2736 Supporting Reference Compounds 668 E-value 2130.03
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.264 Low confidence Statistical Significance 0.468 Supporting Reference Compounds 1245 E-value 3643.42
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 3	O43781	Humans	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.286 Low confidence Statistical Significance 0.1967 Supporting Reference Compounds 412 E-value 1531.06
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.283 Low confidence Statistical Significance 0.061 Supporting Reference Compounds 205 E-value 474.88
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	O75762	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.281 Low confidence Statistical Significance 0.0097 Supporting Reference Compounds 70 E-value 75.358
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Q9Y463	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.286 Low confidence Statistical Significance 0.1869 Supporting Reference Compounds 377 E-value 1455.39
Click to view 3D structure	Cyclin-dependent kinase 1	P06493	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.284 Low confidence Statistical Significance 0.2957 Supporting Reference Compounds 715 E-value 2302.16