4-(Trifluoromethoxy)benzylboronic Acid Pinacol Ester

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Product Information

Molecular Formula:
C14H18F3O3B
Molecular Weight:
302.10
Description
4-(Trifluoromethoxy)benzylboronic Acid Pinacol Ester (CAS# 872038-32-9) is a useful research chemical.
Synonyms
4,4,5,5-tetramethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,2-dioxaborolane; 4,4,5,5-tetramethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,2-dioxaborolane
IUPAC Name
4,4,5,5-tetramethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,2-dioxaborolane
Canonical SMILES
B1(OC(C(O1)(C)C)(C)C)CC2=CC=C(C=C2)OC(F)(F)F
InChI
InChI=1S/C14H18BF3O3/c1-12(2)13(3,4)21-15(20-12)9-10-5-7-11(8-6-10)19-14(16,17)18/h5-8H,9H2,1-4H3
InChI Key
CQXXCBRJJSMFRZ-UHFFFAOYSA-N
Boiling Point
100 ℃ / 0.2 mmHg
Flash Point
221 °F
Purity
97 %
Density
1.139 g/mL at 25 ℃
Storage
2-8 ℃
LogP
4.02550

Computed Properties

Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
3
Exact Mass
302.1301091 g/mol
Monoisotopic Mass
302.1301091 g/mol
Topological Polar Surface Area
27.7Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
347
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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