1-(3-Fluorophenyl)vinylboronic acid pinacol ester

Inquiry

Molecular Formula:

C14H18BFO2

Molecular Weight:

248.10

CAS Number:

1239700-55-0

Catalog Number:

1239700-55-0

Product Information

Molecular Formula:

C14H18BFO2

Molecular Weight:

248.10

Description

1-(3-Fluorophenyl)vinylboronic acid pinacol ester is a biochemical tool used in medicinal chemistry and drug development. It is primarily associated with cancer research, for the design and synthesis of boron-containing drugs or prodrugs for Boron Neutron Capture Therapy (BNCT) in cancer treatment.

Synonyms

2-[1-(3-Fluorophenyl)vinyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

IUPAC Name

2-[1-(3-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Canonical SMILES

B1(OC(C(O1)(C)C)(C)C)C(=C)C2=CC(=CC=C2)F

InChI

InChI=1S/C14H18BFO2/c1-10(11-7-6-8-12(16)9-11)15-17-13(2,3)14(4,5)18-15/h6-9H,1H2,2-5H3

InChI Key

JHYKXYAWAWZTCM-UHFFFAOYSA-N

Flash Point

Not applicable

Purity

97%

Density

1.041 g/mL at 25 °C

Storage

2-8°C

Refractive Index

n20/D 1.499

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

248.1383881 g/mol

Monoisotopic Mass

248.1383881 g/mol

Topological Polar Surface Area

18.5Å²

Heavy Atom Count

Formal Charge

Complexity

325

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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1-(3-Fluorophenyl)vinylboronic acid pinacol ester

Product Information

Computed Properties

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