4-Trifluoromethoxyphenylboronic acid

Product Information

Molecular Formula:
C7H6BF3O3
Molecular Weight:
205.93
Description
4-Trifluoromethoxyphenylboronic acid is a reagent used in the synthesis of orally bioavailable matrix metalloprotinase inhibitors. Also used in the preparation of chromen-4-one inhibitors against DNA dependant protein kinases.
Synonyms
(p-Trifluoromethoxyphenyl)boronic Acid; 4-(Trifluoromethoxy)benzeneboronic Acid; 4-Trifluoromethoxyphenylboric Acid; 4-Trifluoromethoxyphenylboronic Acid; [4-[(Trifluoromethyl)oxy]phenyl]boronic Acid; p-(Trifluoromethoxy)phenylboronic Acid; B-[4-(Trifluoromethoxy)phenyl]boronic Acid; MFCD01074648
IUPAC Name
[4-(trifluoromethoxy)phenyl]boronic acid
Canonical SMILES
B(C1=CC=C(C=C1)OC(F)(F)F)(O)O
InChI
InChI=1S/C7H6BF3O3/c9-7(10,11)14-6-3-1-5(2-4-6)8(12)13/h1-4,12-13H
InChI Key
HUOFUOCSQCYFPW-UHFFFAOYSA-N
Boiling Point
256.6±50.0 °C (Predicted)
Melting Point
123-127 °C
Flash Point
Not applicable
Purity
> 98 % (HPLC)
Density
1.410±0.10 g/cm3 (Predicted)
Appearance
White to beige crystalline powder
Storage
2-8 °C
LogP
0.26500

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
2
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
2
Exact Mass
206.0362087 g/mol
Monoisotopic Mass
206.0362087 g/mol
Topological Polar Surface Area
49.7Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
178
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

Patents

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CN-112574216-B Compound, preparation method thereof and application thereof in preparing anti-cancer drugs 2020-12-16
KR-20210153019-A Organic light emitting diode display 2020-12-03
CN-112209972-A Large-steric-hindrance N-heterocyclic carbene-palladium complex, preparation method and application thereof, and synthetic method of sonchibu based on complex 2020-10-14
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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