3-(2-FLUOROBENZYLOXY)PHENYLBORONIC ACID

Inquiry

Molecular Formula:

C13H12BFO3

CAS Number:

849062-13-1

Catalog Number:

849062-13-1

Product Information

Molecular Formula:

C13H12BFO3

Description

3-(2-FLUOROBENZYLOXY)PHENYLBORONIC ACID is an exemplary biomedical compound. Its unique boronic acid ester properties are beneficial to the development of drugs against malignant tumors such as breast cancer and lung cancer. Furthermore, this compound serves as a fundamental molecular entity in medicinal chemistry, facilitating the synthesis of breakthrough drug candidates targeting complex cellular pathways.

Synonyms

3-(2'-Fluorobenzyloxy)phenylboronic acid; (3-((2-Fluorobenzyl)oxy)phenyl)boronic acid; 3-(2-Fluorobenzyloxy)phenylboronic acid; [3-[(2-fluorophenyl)methoxy]phenyl]boronic acid; {3-[(2-Fluorophenyl)methoxy]phenyl}boronic acid; 3-[(2-Fluorobenzyl)oxy]phenylboronic Acid; (3-((2-Fluorobenzyl)oxy)phenyl)boronicacid

IUPAC Name

[3-[(2-fluorophenyl)methoxy]phenyl]boronic acid

Canonical SMILES

B(C1=CC(=CC=C1)OCC2=CC=CC=C2F)(O)O

InChI

InChI=1S/C13H12BFO3/c15-13-7-2-1-4-10(13)9-18-12-6-3-5-11(8-12)14(16)17/h1-8,16-17H,9H2

InChI Key

CPTYKSHXZNSHLB-UHFFFAOYSA-N

Boiling Point

427.7°C at 760 mmHg

Melting Point

94-106°C(lit.)

Purity

95%

Density

1.26g/cm3

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

246.0863526 g/mol

Monoisotopic Mass

246.0863526 g/mol

Topological Polar Surface Area

49.7Å²

Heavy Atom Count

Formal Charge

Complexity

252

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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3-(2-FLUOROBENZYLOXY)PHENYLBORONIC ACID

Product Information

Computed Properties

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