3-CHLORO-4-(2'-FLUOROBENZYLOXY)PHENYLBO&
Product Information
Molecular Formula
C13H11BClFO3
Molecular Weight
280.489
Description
3-CHLORO-4-(2'-FLUOROBENZYLOXY)PHENYLBORONIC ACID emerges as a highly intricate and multifaceted boronic acid derivative.
Synonyms
3-CHLORO-4-(2'-FLUOROBENZYLOXY)PHENYLBO&
IUPAC Name
[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]boronic acid
SMILES
B(C1=CC(=C(C=C1)OCC2=CC=CC=C2F)Cl)(O)O
InChI
InChI=1S/C13H11BClFO3/c15-11-7-10(14(17)18)5-6-13(11)19-8-9-3-1-2-4-12(9)16/h1-7,17-18H,8H2
InChI Key
YDPXKZJRODTNBZ-UHFFFAOYSA-N
Boiling Point
449.8°C at 760 mmHg
Melting Point
167-172°C(lit.)
Purity
95%
Density
1.36g/cm3
Computed Properties
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
4
Exact Mass
280.0473802 g/mol
Monoisotopic Mass
280.0473802 g/mol
Topological Polar Surface Area
49.7Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
283
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