2-Fluoro-5-propoxyphenylboronic acid
Product Information
Molecular Formula
C9H12BFO3
Molecular Weight
198
Description
2-Fluoro-5-propoxyphenylboronic acid is a versatile reagent used in biomedical research. It is often implemented in the synthesis of pharmaceuticals, particularly in the creation of targeted therapies for cancer treatment owing to its ability to form stable boronic esters.
Synonyms
2-FLUORO-5-PROPOXYPHENYLBORONIC ACID
IUPAC Name
(2-fluoro-5-propoxyphenyl)boronic acid
SMILES
B(C1=C(C=CC(=C1)OCCC)F)(O)O
InChI
InChI=1S/C9H12BFO3/c1-2-5-14-7-3-4-9(11)8(6-7)10(12)13/h3-4,6,12-13H,2,5H2,1H3
InChI Key
ZFTDUFUEQNIBCF-UHFFFAOYSA-N
Melting Point
82-87 °C (lit.)
Purity
98%
Computed Properties
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
4
Exact Mass
198.0863526 g/mol
Monoisotopic Mass
198.0863526 g/mol
Topological Polar Surface Area
49.7Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
168
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
