3,4,5-Trifluorophenylboronic Acid

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Product Information

Molecular Formula:
C6H4F3O2B
Molecular Weight:
175.90
Description
Reactant involved in: Preparation of phenylboronic catechol esters and determination of Lewis acidity; Synthesis of benzopyranone derivatives as GABAA receptor modulators; Synthesis of multisubstituted olefins and conjugate dienes; Suzuki cross-coupling reactions; Preparation of fluorinated aromatic poly(ether-amide)s.
Synonyms
(3,4,5-trifluorophenyl)boronic acid; (3,4,5-trifluorophenyl)boronic acid
IUPAC Name
(3,4,5-trifluorophenyl)boronic acid
Canonical SMILES
B(C1=CC(=C(C(=C1)F)F)F)(O)O
InChI
InChI=1S/C6H4BF3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,11-12H
InChI Key
UHDDEIOYXFXNNJ-UHFFFAOYSA-N
Boiling Point
263.6 ± 50.0 °C (predicted)
Melting Point
290-295 °C (lit.)
Flash Point
Not applicable
Purity
98 %
Density
1.44 g/cm3
Appearance
Tan powder
Storage
Keep in dark place. Sealed in dry. Room temperature.
LogP
-0.21630

Safety Information

Hazards
H302 - H319 - H411
Precautionary Statement
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, 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
The molarity calculator equation

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

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The dilution calculator equation

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

This equation is commonly abbreviated as: C1V1 = C2V2

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