4-(Methylsulfinyl)phenylboronic Acid

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Molecular Formula:

C7H9O3SB

Molecular Weight:

184.02

CAS Number:

166386-48-7

Catalog Number:

166386-48-7

Product Information

Molecular Formula:

C7H9O3SB

Molecular Weight:

184.02

Description

4-(Methylsulfinyl)phenylboronic Acid (CAS# 166386-48-7) is used in preparation of Macrocyclic Mcl-1 inhibitors for the treatment of multiple Myeloma.

Synonyms

(4-methylsulfinylphenyl)boronic acid; (4-methylsulfinylphenyl)boronic acid

IUPAC Name

(4-methylsulfinylphenyl)boronic acid

Canonical SMILES

B(C1=CC=C(C=C1)S(=O)C)(O)O

InChI

InChI=1S/C7H9BO3S/c1-12(11)7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3

InChI Key

YOTGALZTDVXUKZ-UHFFFAOYSA-N

Boiling Point

445.5 °C at 760 mmHg

Flash Point

Not applicable

Density

1.39 g/cm³

LogP

-0.03050

Safety Information

Hazards

H302 - H319

Precautionary Statement

P305 + P351 + P338

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

184.0365455 g/mol

Monoisotopic Mass

184.0365455 g/mol

Topological Polar Surface Area

76.7Å²

Heavy Atom Count

Formal Charge

Complexity

166

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

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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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4-(Methylsulfinyl)phenylboronic Acid

Product Information

Safety Information

Computed Properties

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