2-(E-CYANOVINYL)BENZENEBORONIC ACID
Product Information
Molecular Formula
C9H8BNO2
Molecular Weight
172.98
Description
2-(E-cyanovinyl)benzeneboronic Acid is a boronic acid derivative used in biomedical research for the synthesis of pharmaceutical compounds. It's used in drug discovery studies targeting a variety of diseases due to its flexible chemical structure.
Synonyms
[2-[(E)-2-cyanoethenyl]phenyl]boronic acid; (E)-(2-(2-Cyanovinyl)phenyl)boronic acid; 3-(2-BORONOPHENYL)ACRYLONITRILE; (E)-(2-(2-Cyanovinyl)phenyl)boronicacid; 2-(E-CYANOVINYL)BENZENEBORONIC ACID; 2-(e-cyanovinyl)benzeneboronic acid
IUPAC Name
[2-[(E)-2-cyanoethenyl]phenyl]boronic acid
SMILES
B(C1=CC=CC=C1C=CC#N)(O)O
InChI
InChI=1S/C9H8BNO2/c11-7-3-5-8-4-1-2-6-9(8)10(12)13/h1-6,12-13H/b5-3+
InChI Key
IBOPZLYQFBLSRH-HWKANZROSA-N
Flash Point
Not applicable
Purity
96%
Computed Properties
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
173.0648087 g/mol
Monoisotopic Mass
173.0648087 g/mol
Topological Polar Surface Area
64.2Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
231
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
1
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
