3-Chloro-4-fluorophenylboronic Acid

Product Information

Molecular Formula:
C6H5ClFO2B
Molecular Weight:
174.37
Description
Reactant for: Rh-catalyzed asymmetric addition reactions; Palladium-catalyzed oxidative cross-coupling reaction; Suzuki-Miyaura coupling.
Synonyms
(3-chloro-4-fluorophenyl)boronic acid; (3-chloro-4-fluorophenyl)boronic acid
IUPAC Name
(3-chloro-4-fluorophenyl)boronic acid
Canonical SMILES
B(C1=CC(=C(C=C1)F)Cl)(O)O
InChI
InChI=1S/C6H5BClFO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,10-11H
InChI Key
WJDZZXIDQYKVDG-UHFFFAOYSA-N
Boiling Point
306 °C at 760 mmHg
Melting Point
242-247 °C (lit.)
Flash Point
Not applicable
Purity
≥ 95 %
Density
1.41 g/cm3
LogP
0.15890

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
3
Rotatable Bond Count
1
Exact Mass
174.0055154 g/mol
Monoisotopic Mass
174.0055154 g/mol
Topological Polar Surface Area
40.5Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
136
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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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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