4-(Trifluoromethyl)phenylboronic acid

Inquiry

Molecular Formula:

C7H6BF3O2

Molecular Weight:

189.93

CAS Number:

128796-39-4

Catalog Number:

128796-39-4

Product Information

Molecular Formula:

C7H6BF3O2

Molecular Weight:

189.93

Description

It is a reactant used in the preparation of alkenyl-substituted cyclopenta[b]indole compounds with antitumor activity.

Synonyms

4-trifluoromethylphenylboronic acid; 4-(Trifluoromethyl)benzeneboronic acid; p-(trifluoromethyl)phenylboronic acid; α,α,α-Trifluoro-p-tolylboronic Acid

IUPAC Name

[4-(trifluoromethyl)phenyl]boronic acid

Canonical SMILES

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

InChI

InChI=1S/C7H6BF3O2/c9-7(10,11)5-1-3-6(4-2-5)8(12)13/h1-4,12-13H

InChI Key

ALMFIOZYDASRRC-UHFFFAOYSA-N

Boiling Point

258.6±50.0 °C (Predicted)

Melting Point

245-250 °C

Flash Point

Not applicable

Purity

98 %

Density

1.36±0.1 g/cm³ (Predicted)

Solubility

Soluble in DMSO

Appearance

White powder

Application

building block for chemical synthesis

Storage

-20 °C Freezer

Safety Information

Hazards

H302

Precautionary Statement

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Signal Word

Warning

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

190.0412941 g/mol

Monoisotopic Mass

190.0412941 g/mol

Topological Polar Surface Area

40.5Å²

Heavy Atom Count

Formal Charge

Complexity

164

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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4-(Trifluoromethyl)phenylboronic acid

Product Information

Safety Information

Computed Properties

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