(3-Hydroxy-5-(trifluoromethoxy)phenyl)boronic acid
PubChem CID
44717692
Structure
Molecular Formula
Synonyms
- 957120-22-8
- 3-Hydroxy-5-(trifluoromethoxy)phenylboronic acid
- (3-Hydroxy-5-(trifluoromethoxy)phenyl)boronic acid
- 3-Hydroxy-5-(trifluoromethoxy)benzeneboronic acid
- [3-hydroxy-5-(trifluoromethoxy)phenyl]boronic acid
Molecular Weight
221.93 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2010-03-14
- Modify:2025-01-18
Chemical Structure Depiction
Conformer generation is disallowed since MMFF94s unsupported element
[3-hydroxy-5-(trifluoromethoxy)phenyl]boronic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C7H6BF3O4/c9-7(10,11)15-6-2-4(8(13)14)1-5(12)3-6/h1-3,12-14H
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
WYDLDYUQPJRETJ-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
B(C1=CC(=CC(=C1)OC(F)(F)F)O)(O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C7H6BF3O4
Computed by PubChem 2.1 (PubChem release 2019.06.18)
957120-22-8
- 957120-22-8
- 3-Hydroxy-5-(trifluoromethoxy)phenylboronic acid
- (3-Hydroxy-5-(trifluoromethoxy)phenyl)boronic acid
- 3-Hydroxy-5-(trifluoromethoxy)benzeneboronic acid
- [3-hydroxy-5-(trifluoromethoxy)phenyl]boronic acid
- MFCD09475898
- SCHEMBL15648647
- DTXSID90660298
- AKOS015856263
- PS-9743
- DB-348275
- CS-0084717
- D74547
- (3-Hydroxy-5-(trifluoromethoxy)phenyl)boronicacid
- 3-Hydroxy-5-(trifluoromethoxy)phenylboronic acid, AldrichCPR
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
221.93 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
222.0311233 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
222.0311233 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
69.9 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
15
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
211
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.01.29)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
3-Hydroxy-5-(trifluoromethoxy)benzeneboronic acid 98% (annotation moved to)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=WYDLDYUQPJRETJ-UHFFFAOYSA-N
- EPA DSSTox[3-Hydroxy-5-(trifluoromethoxy)phenyl]boronic acidhttps://comptox.epa.gov/dashboard/DTXSID90660298CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Wikidata[3-Hydroxy-5-(trifluoromethoxy)phenyl]boronic acidhttps://www.wikidata.org/wiki/Q82577159
- PubChemPFAS and Fluorinated Compounds in PubChemhttps://gitlab.com/uniluxembourg/lcsb/eci/pubchem-docs/-/raw/main/pfas-tree/PFAS_Tree.pdf?inline=false
- GHS Classification (UNECE)GHS Classification Treehttp://www.unece.org/trans/danger/publi/ghs/ghs_welcome_e.html
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 394359027https://pubchem.ncbi.nlm.nih.gov/substance/394359027
CONTENTS