3-Propoxyphenylboronic Acid

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Molecular Formula:

C9H13O3B

Molecular Weight:

180.01

CAS Number:

149557-18-6

Catalog Number:

149557-18-6

Product Information

Molecular Formula:

C9H13O3B

Molecular Weight:

180.01

Description

Reactant for: Copper-catalyzed asymmetric conjugate reduction; Preparation of sphingosine-1-phosphate receptor subtype-1 agonists.

Synonyms

(3-propoxyphenyl)boronic acid; (3-propoxyphenyl)boronic acid

IUPAC Name

(3-propoxyphenyl)boronic acid

Canonical SMILES

B(C1=CC(=CC=C1)OCCC)(O)O

InChI

InChI=1S/C9H13BO3/c1-2-6-13-9-5-3-4-8(7-9)10(11)12/h3-5,7,11-12H,2,6H2,1H3

InChI Key

SRSWMXFANVKOFH-UHFFFAOYSA-N

Boiling Point

339.4 °C at 760 mmHg

Melting Point

99-106 °C (lit.)

Density

1.1 g/cm³

Appearance

Off-white solid

LogP

0.15520

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

180.0957744 g/mol

Monoisotopic Mass

180.0957744 g/mol

Topological Polar Surface Area

49.7Å²

Heavy Atom Count

Formal Charge

Complexity

141

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-Propoxyphenylboronic Acid

Product Information

Computed Properties

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