2-(Methylthio)phenylboronic Acid

Inquiry

Molecular Formula:

C7H9O2SB

Molecular Weight:

168.02

CAS Number:

168618-42-6

Catalog Number:

168618-42-6

Product Information

Molecular Formula:

C7H9O2SB

Molecular Weight:

168.02

Description

Reactant for: Palladium-catalyzed cross-coupling reactions; Suzuki-Miyaura coupling reactions.

Synonyms

[2-(methylthio)phenyl]boronic acid; (2-methylsulfanylphenyl)boronic acid

IUPAC Name

(2-methylsulfanylphenyl)boronic acid

Canonical SMILES

B(C1=CC=CC=C1SC)(O)O

InChI

InChI=1S/C7H9BO2S/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5,9-10H,1H3

InChI Key

QXBWTYBCNFKURT-UHFFFAOYSA-N

Boiling Point

327.5 °C at 760 mmHg

Melting Point

77-83 °C (lit.)

Flash Point

Not applicable

Purity

99 %

Density

1087 g/cm

Appearance

White powder

LogP

0.08830

Safety Information

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

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

168.0416309 g/mol

Monoisotopic Mass

168.0416309 g/mol

Topological Polar Surface Area

65.8Å²

Heavy Atom Count

Formal Charge

Complexity

121

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-(Methylthio)phenylboronic Acid

Product Information

Safety Information

Computed Properties

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