4-(Methylthio)phenylboronic Acid

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Product Information

Molecular Formula:
C7H9O2SB
Molecular Weight:
168.02
Description
Reactant involved in: Suzuki-Miyaura cross coupling reactions with 2-aryl-1-bromo-1-nitroethenes or alkynyl bromides; Addition reactions with naphthyridine N-oxides; Oxyarylation of Heck reaction intermediates for synthesis of THF derivatives; Sulfoxidation reactions; Copper-catalyzed halogenation.
Synonyms
[4-(methylthio)phenyl]boronic acid; (4-methylsulfanylphenyl)boronic acid
IUPAC Name
(4-methylsulfanylphenyl)boronic acid
Canonical SMILES
B(C1=CC=C(C=C1)SC)(O)O
InChI
InChI=1S/C7H9BO2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3
InChI Key
IVUHTLFKBDDICS-UHFFFAOYSA-N
Boiling Point
333.5 ℃ at 760 mmHg
Melting Point
210-214 ℃ (lit.)
Flash Point
Not applicable
Purity
≥ 95 %
Density
1.22 g/cm3
LogP
0.08830

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
2
Exact Mass
168.0416309 g/mol
Monoisotopic Mass
168.0416309 g/mol
Topological Polar Surface Area
65.8Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
113
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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