(4-amino-3-nitrophenyl)boronic acid
Product Information
Molecular Formula
C6H7BN2O4
Molecular Weight
181.942
Description
(4-amino-3-nitrophenyl)boronic acid is a biomedical compound used as a chemical reagent in the development of pharmaceutical drugs. It is involved in Suzuki cross-coupling reactions, contributing to the synthesis of effective cancer medication.
Synonyms
4-Amino-3-nitrophenylboronicacid; (4-amino-3-nitrophenyl)boronic acid; (4-amino-3-nitro-phenyl)boronic acid; 4-Amino-3-nitrophenylboronic acid, technical grade, 90%
IUPAC Name
(4-amino-3-nitrophenyl)boronic acid
SMILES
B(C1=CC(=C(C=C1)N)[N+](=O)[O-])(O)O
InChI
InChI=1S/C6H7BN2O4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3,10-11H,8H2
InChI Key
IRTXQNNJQZNKRP-UHFFFAOYSA-N
Melting Point
215-225 °C (dec.)
Flash Point
Not applicable
Purity
90%
Computed Properties
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
1
Exact Mass
182.0498869 g/mol
Monoisotopic Mass
182.0498869 g/mol
Topological Polar Surface Area
112Ų
Heavy Atom Count
13
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
