4-tert-Butylphenylboronic Acid

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Product Information

Molecular Formula:
C10H15O2B
Molecular Weight:
178.04
Description
Cross-coupling building block used in synthesis of tetracycline derivatives.
Synonyms
(4-tert-butylphenyl)boronic acid; (4-tert-butylphenyl)boronic acid
IUPAC Name
(4-tert-butylphenyl)boronic acid
Canonical SMILES
B(C1=CC=C(C=C1)C(C)(C)C)(O)O
InChI
InChI=1S/C10H15BO2/c1-10(2,3)8-4-6-9(7-5-8)11(12)13/h4-7,12-13H,1-3H3
InChI Key
MNJYZNVROSZZQC-UHFFFAOYSA-N
Boiling Point
296.7 °C at 760 mmHg
Melting Point
191-196 °C (lit.)
Flash Point
Not applicable
Purity
≥ 95.0 %
Density
1.02 g/cm3
Storage
Keep in dark place, Sealed in dry, Room Temperature
LogP
0.66390

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
2
Rotatable Bond Count
2
Exact Mass
178.1165099 g/mol
Monoisotopic Mass
178.1165099 g/mol
Topological Polar Surface Area
40.5Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
155
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

Calculate

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