4-(Bromomethyl)phenylboronic Acid

Product Information

Molecular Formula:
C7H8BrO2B
Molecular Weight:
214.85
Description
Reactant involved in: Design of boronic acid-based autotaxin inhibitors; Synthesis of boronated phosphonium salts; Studies of incorporation of boronic acid groups to enhance gene transfection capability; Investigations of the effect of boronic acid-positioning in optical glucose-sensing ensemble.
Synonyms
[4-(bromomethyl)phenyl]boronic acid; [4-(bromomethyl)phenyl]boronic acid
IUPAC Name
[4-(bromomethyl)phenyl]boronic acid
Canonical SMILES
B(C1=CC=C(C=C1)CBr)(O)O
InChI
InChI=1S/C7H8BBrO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,10-11H,5H2
InChI Key
PDNOURKEZJZJNZ-UHFFFAOYSA-N
Boiling Point
343.1 °C at 760 mmHg
Melting Point
173-177 °C
Density
1.57 g/cm3
Appearance
White to off-white powder or crystals or flakes
Storage
2-8 °C
LogP
0.26130

Safety Information

Hazards
H302 - H315 - H319 - H335
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
213.98007 g/mol
Monoisotopic Mass
213.98007 g/mol
Topological Polar Surface Area
40.5Ų
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

Patents

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Literatures

PMID Publication Date Title Journal
21615078 2011-07-14 Structure-based design of novel boronic acid-based inhibitors of autotaxin Journal of medicinal chemistry
20625601 2010-08-28 Enhanced gene transfection capability of polyethylenimine by incorporating boronic acid groups Chemical communications (Cambridge, England)
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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