3-Nitrophenylboronic Acid
Product Information
Molecular Formula
C6H6NO4B
Molecular Weight
166.93
Description
Reactant involved in: Copper-catalyzed arylation; Palladium-catalyzed decarboxylative coupling; Suzuki-Miyaura cross-coupling; Oxidative carbocyclization / arylation; Addition to arylpropargyl alcohols. Additionally used as a reactant for synthesizing biologically active molecules such as: Inhibitors of angiogenesis; Biaryl-olefins with antiproliferative activities Catalyzes ene carbocyclization of acetylenic dicarbonyl compounds.
Synonyms
(3-nitrophenyl)boronic acid; (3-nitrophenyl)boronic acid
IUPAC Name
(3-nitrophenyl)boronic acid
SMILES
B(C1=CC(=CC=C1)[N+](=O)[O-])(O)O
InChI
InChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H
InChI Key
ZNRGSYUVFVNSAW-UHFFFAOYSA-N
Boiling Point
363.3 °C at 760 mmHg
Melting Point
284-285 °C (dec.) (lit.)
Purity
≥ 97 %
Density
1.4 g/cm3
Appearance
Powder
Storage
Keep in dark place, Sealed in dry, Room Temperature
LogP
-0.20220
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
4
Rotatable Bond Count
1
Exact Mass
167.0389878 g/mol
Monoisotopic Mass
167.0389878 g/mol
Topological Polar Surface Area
86.3Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
169
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
