2-Cyanophenylboronic Acid
Product Information
Molecular Formula
C7H6NO2B
Molecular Weight
146.94
Description
Employed in a rhodium-catalyzed [3+2] annulation with alkynes leading to substituted indenones. Useful in the synthesis of substitutes indenones or indanones.
Synonyms
(2-cyanophenyl)boronic acid; (2-cyanophenyl)boronic acid
IUPAC Name
(2-cyanophenyl)boronic acid
SMILES
B(C1=CC=CC=C1C#N)(O)O
InChI
InChI=1S/C7H6BNO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,10-11H
InChI Key
NPLZNDDFVCGRAG-UHFFFAOYSA-N
Boiling Point
376.4 °C at 760 mmHg
Melting Point
240 °C (dec.) (lit.)
Flash Point
Not applicable
Purity
≥ 95.0 %
Density
1.25 g/cm3
LogP
-0.76192
Safety Information
Hazards
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
3
Rotatable Bond Count
1
Exact Mass
147.0491586 g/mol
Monoisotopic Mass
147.0491586 g/mol
Topological Polar Surface Area
64.2Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
175
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
