3-(Trifluoromethyl)phenylboronic Acid

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Product Information

Molecular Formula:
C7H6F3O2B
Molecular Weight:
189.93
Description
Reactant involved in: Suzuki-Miyaura cross-coupling reactions; Aerobic oxidative cross-coupling; Microwave-assisted Petasis reactions; Rhodium-catalyzed addition reactions; Syntehsis of biologically active molecules.
Synonyms
[3-(trifluoromethyl)phenyl]boronic acid; [3-(trifluoromethyl)phenyl]boronic acid
IUPAC Name
[3-(trifluoromethyl)phenyl]boronic acid
Canonical SMILES
B(C1=CC(=CC=C1)C(F)(F)F)(O)O
InChI
InChI=1S/C7H6BF3O2/c9-7(10,11)5-2-1-3-6(4-5)8(12)13/h1-4,12-13H
InChI Key
WOAORAPRPVIATR-UHFFFAOYSA-N
Boiling Point
274.5 °C at 760 mmHg
Melting Point
163-166 °C (lit.)
Flash Point
Not applicable
Purity
≥ 95 %
Density
1.36 g/cm3
LogP
0.38520

Safety Information

Precautionary Statement
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word
Warning

Computed Properties

Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
1
Exact Mass
190.0412941 g/mol
Monoisotopic Mass
190.0412941 g/mol
Topological Polar Surface Area
40.5Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
172
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
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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