2,4,6-Trifluorophenylboronic Acid

Product Information

Molecular Formula:
C6H4F3O2B
Molecular Weight:
175.90
Description
Reactant involved in: Synthesis of phenylboronic catechol esters; Suzuki-Miyaura coupling reactions with aryl chlorides and unstable polyfluorophenyl; Enantioselective borane reduction of trifluoroacetophenone; Transmetalation.
Synonyms
(2,4,6-trifluorophenyl)boronic acid; (2,4,6-trifluorophenyl)boronic acid
IUPAC Name
(2,4,6-trifluorophenyl)boronic acid
Canonical SMILES
B(C1=C(C=C(C=C1F)F)F)(O)O
InChI
InChI=1S/C6H4BF3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,11-12H
InChI Key
IPEIGKHHSZFAEW-UHFFFAOYSA-N
Boiling Point
236 °C at 760 mmHg
Melting Point
228-235 °C (lit.)
Flash Point
Not applicable
Purity
≥ 95 %
Density
1.44 g/cm3
Solubility
Other solvents(Soluble) : Methanol
Appearance
Solid
LogP
-0.21630

Safety Information

Precautionary Statement
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word
Warning

Computed Properties

Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
1
Exact Mass
176.0256440 g/mol
Monoisotopic Mass
176.0256440 g/mol
Topological Polar Surface Area
40.5Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
146
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes

Patents

Publication Number Title Priority Date
CN-112552142-A Organic matter and preparation method and application thereof 2020-12-16
JP-2021172629-A Nitrogen-containing heterocyclic compounds and their use 2020-04-28
WO-2021220952-A1 Nitrogen-containing heterocyclic compound and use thereof 2020-04-28
WO-2021194326-A1 Aminopyrimidine derivatives and their use as aryl hydrocarbon receptor modulators 2020-03-27
WO-2021014437-A1 Process for the preparation of biphenylamines 2019-07-19
CN-112018338-A Method for preparing silicon-based electrode material, silicon-based electrode material and lithium ion battery 2019-05-31
CN-112018338-B Method for preparing silicon-based electrode material, silicon-based electrode material and lithium ion battery 2019-05-31
WO-2020221239-A1 Oxaazaquinazoline-7(8h)-ketone compound, preparation method therfor and pharmaceutical application thereof 2019-04-28
CN-113767106-A Oxaazaquinazolin-7 (8H) -ones, their preparation and pharmaceutical use 2019-04-28
EP-3964516-A1 Oxaazaquinazoline-7(8h)-ketone compound, preparation method therfor and pharmaceutical application thereof 2019-04-28

Literatures

PMID Publication Date Title Journal
22704378 2012-07-06 Organoboron compounds as Lewis acid receptors of fluoride ions in polymeric membranes Analytica chimica acta
14737544 2004-01-21 Synthesis and structural characterization of the first unsymmetrical diarylpalladium complex trans-Pd(C6F5)(2,4,6-C6F3H2)(PEt3)2, derived from transmetallation between 2,4,6-trifluorophenylboronic acid and trans-Pd(C6F5)I(PEt3)2 Chemical communications (Cambridge, England)
14684290 2004-01-05 3-Methoxycarbonyl-5-nitrophenyl boronic acid: high affinity diol recognition at neutral pH Bioorganic & medicinal chemistry letters
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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