2-(Trifluoromethyl)phenylboronic Acid

Product Information

Molecular Formula:
C7H6F3O2B
Molecular Weight:
189.93
Description
2-(Trifluoromethyl)phenylboronic Acid (CAS# 1423-27-4) is a reagent in the preparation of potent inhibitors of human uric acid transporter 1 (hURAT1).
Synonyms
[2-(trifluoromethyl)phenyl]boronic acid; [2-(trifluoromethyl)phenyl]boronic acid
IUPAC Name
[2-(trifluoromethyl)phenyl]boronic acid
Canonical SMILES
B(C1=CC=CC=C1C(F)(F)F)(O)O
InChI
InChI=1S/C7H6BF3O2/c9-7(10,11)5-3-1-2-4-6(5)8(12)13/h1-4,12-13H
InChI Key
JNSBEPKGFVENFS-UHFFFAOYSA-N
Boiling Point
274.5 °C at 760 mmHg
Melting Point
111-114 °C (lit.)
Flash Point
Not applicable
Purity
≥ 95.0 %
Density
1.36 g/cm3
LogP
0.38520

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
190.0412941 g/mol
Monoisotopic Mass
190.0412941 g/mol
Topological Polar Surface Area
40.5Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
172
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
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CN-111995587-A 1, 4-disubstituted 3, 4-dihydro-2 (3H) -quinazolinone compound and synthetic method and application thereof 2020-07-20
KR-20220010440-A An electroluminescent compound and an electroluminescent device comprising the same 2020-07-17
KR-20220006305-A A composition for anti-cancer compriging 2-(phenylthio)benzo[d]thiazole derivative 2020-07-08
CN-111978538-A Sulfur-doped covalent triazine framework polymer, preparation method thereof and application thereof in preparation of phenol 2020-06-29
WO-2021263278-A1 Rev-erb agonists for the treatment of th17-mediated inflammatory disorders 2020-06-23

Literatures

PMID Publication Date Title Journal
18983140 2008-11-27 Discovery of boronic acids as novel and potent inhibitors of fatty acid amide hydrolase Journal of medicinal chemistry
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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