2-Acetylphenylboronic Acid
Product Information
Molecular Formula
C8H9O3B
Molecular Weight
163.97
Description
Reactant involved in: Suzuki-Miyaura cross-coupling reactions; Rhodium-catalyzed annulation of ynamides; Transient masking of hydroxy groups; Cationic palladium complex-catalyzed diastereoselective tandem annulation; Hydrogen peroxide mediated formation of heteroaryl ethers; Copper-catalyzed transmetalation and homocoupling.
Synonyms
(2-acetylphenyl)boronic acid; (2-acetylphenyl)boronic acid
IUPAC Name
(2-acetylphenyl)boronic acid
SMILES
B(C1=CC=CC=C1C(=O)C)(O)O
InChI
InChI=1S/C8H9BO3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5,11-12H,1H3
InChI Key
ZKAOVABYLXQUTI-UHFFFAOYSA-N
Boiling Point
349.9 °C at 760 mmHg
Melting Point
170 °C (dec.) (lit.)
Purity
≥ 95 %
Density
1.19 g/cm3
LogP
-0.43100
Safety Information
Hazards
H315 - H319 - H335
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
164.0644743 g/mol
Monoisotopic Mass
164.0644743 g/mol
Topological Polar Surface Area
57.5Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
170
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
