3-Bromo-5-fluoro-2-propoxyphenylboronic acid
Product Information
Molecular Formula
C9H11BBrFO3
Molecular Weight
276.90
Description
3-Bromo-5-fluoro-2-propoxyphenylboronic acid is a vital compound used in the biomedicine industry. It exhibits potential in drug discovery and development, specifically in the treatment of various diseases. This product serves as a key component for synthesizing novel pharmaceuticals targeting specific diseases, contributing to the advancement of biomedical research and improving patient outcomes.
IUPAC Name
(3-bromo-5-fluoro-2-propoxyphenyl)boronic acid
SMILES
B(C1=CC(=CC(=C1OCCC)Br)F)(O)O
InChI
InChI=1S/C9H11BBrFO3/c1-2-3-15-9-7(10(13)14)4-6(12)5-8(9)11/h4-5,13-14H,2-3H2,1H3
InChI Key
XOBLNJQYFCQQTQ-UHFFFAOYSA-N
Melting Point
51-56 °C (lit.)
Computed Properties
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
4
Exact Mass
275.99687 g/mol
Monoisotopic Mass
275.99687 g/mol
Topological Polar Surface Area
49.7Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
196
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
