2,3,6-Trifluorophenylboronic acid

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Molecular Formula:

C6H4F3BO2

Molecular Weight:

175.9

CAS Number:

247564-71-2

Catalog Number:

247564-71-2

Product Information

Molecular Formula:

C6H4F3BO2

Molecular Weight:

175.9

Description

Reactant for:• Synthesis of C-6 hydroxy tricyclic sulfone as a γ-secretase inhibitor via Suzuki coupling reaction• Palladium catalyzed Suzuki-Miyaura coupling reactions

Synonyms

(2,3,6-trifluorophenyl)boronic Acid; 2,3,6-Trifluorobenzeneboronic acid; B-(2,3,6-TRIFLUOROPHENYL)-

IUPAC Name

(2,3,6-trifluorophenyl)boronic acid

Canonical SMILES

B(C1=C(C=CC(=C1F)F)F)(O)O

InChI

InChI=1S/C6H4BF3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2,11-12H

InChI Key

IWPDDRPLEKURGG-UHFFFAOYAE

Melting Point

127-132 °C (lit.)

Purity

96%

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

176.0256440 g/mol

Monoisotopic Mass

176.0256440 g/mol

Topological Polar Surface Area

40.5Å²

Heavy Atom Count

Formal Charge

Complexity

158

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

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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2,3,6-Trifluorophenylboronic acid

Product Information

Computed Properties

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