2-Formyl-3-thiopheneboronic acid
Product Information
Molecular Formula
C5H5BO3S
Molecular Weight
155.97
Description
2-Formyl-3-thiopheneboronic acid can be used as: A substrate in the palladium-Tedicyp catalyzed Suzuki coupling reaction with different aryl bromides; A starting material for the synthesis of 4H-thieno[2,3-c]-isoquinolin-5-one derivatives as PARP-1 inhibitors; A starting material for the preparation of phenanthro-dithiophene moieties having field-effect transistor properties. Reactant for: Suzuki cross-coupling reactions; Preparation of boronic acid esters.
Synonyms
(2-formylthiophen-3-yl)boronic acid
IUPAC Name
(2-formylthiophen-3-yl)boronic acid
SMILES
B(C1=C(SC=C1)C=O)(O)O
InChI
InChI=1S/C5H5BO3S/c7-3-5-4(6(8)9)1-2-10-5/h1-3,8-9H
InChI Key
BBENFHSYKBYWJX-UHFFFAOYSA-N
Boiling Point
396.7 °C at 760 mmHg
Melting Point
167-193 °C (lit.)
Flash Point
Not applicable
Purity
95 %
Density
1.41 g/cm3
LogP
-0.75960
Computed Properties
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
156.0052454 g/mol
Monoisotopic Mass
156.0052454 g/mol
Topological Polar Surface Area
85.8Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
130
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
