3-(2-FLUOROBENZYLOXY)PHENYLBORONIC ACID
Product Information
Molecular Formula
C13H12BFO3
Description
3-(2-FLUOROBENZYLOXY)PHENYLBORONIC ACID is an exemplary biomedical compound. Its unique boronic acid ester properties are beneficial to the development of drugs against malignant tumors such as breast cancer and lung cancer. Furthermore, this compound serves as a fundamental molecular entity in medicinal chemistry, facilitating the synthesis of breakthrough drug candidates targeting complex cellular pathways.
Synonyms
3-(2'-Fluorobenzyloxy)phenylboronic acid; (3-((2-Fluorobenzyl)oxy)phenyl)boronic acid; 3-(2-Fluorobenzyloxy)phenylboronic acid; [3-[(2-fluorophenyl)methoxy]phenyl]boronic acid; {3-[(2-Fluorophenyl)methoxy]phenyl}boronic acid; 3-[(2-Fluorobenzyl)oxy]phenylboronic Acid; (3-((2-Fluorobenzyl)oxy)phenyl)boronicacid
IUPAC Name
[3-[(2-fluorophenyl)methoxy]phenyl]boronic acid
SMILES
B(C1=CC(=CC=C1)OCC2=CC=CC=C2F)(O)O
InChI
InChI=1S/C13H12BFO3/c15-13-7-2-1-4-10(13)9-18-12-6-3-5-11(8-12)14(16)17/h1-8,16-17H,9H2
InChI Key
CPTYKSHXZNSHLB-UHFFFAOYSA-N
Boiling Point
427.7°C at 760 mmHg
Melting Point
94-106°C(lit.)
Purity
95%
Density
1.26g/cm3
Computed Properties
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
4
Exact Mass
246.0863526 g/mol
Monoisotopic Mass
246.0863526 g/mol
Topological Polar Surface Area
49.7Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
252
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
