2-Carboxy-4-chlorobenzeneboronic acid
Product Information
Molecular Formula
C7H6BClO4
Molecular Weight
200.38
Description
2-Carboxy-4-chlorobenzeneboronic acid is a biomedical compound mostly used in drug synthesis. Particularly significant in the creation of pharmaceuticals treating cancers and metabolic disorders. Its chemical properties allow for selective bonding, aiding targeted therapy.
Synonyms
2-borono-5-chlorobenzoic acid; 5-chloro-2-(dihydroxyboranyl)benzoic acid; 2-Borono-5-chlorobenzoicacid; 2-Carboxy-4-chlorobenzeneboronic acid; (2-Carboxy-4-chloro)benzeneboronic acid; AS-55277; 5-chloranyl-2-(dihydroxyboranyl)benzoic acid
IUPAC Name
2-borono-5-chlorobenzoic acid
SMILES
B(C1=C(C=C(C=C1)Cl)C(=O)O)(O)O
InChI
InChI=1S/C7H6BClO4/c9-4-1-2-6(8(12)13)5(3-4)7(10)11/h1-3,12-13H,(H,10,11)
InChI Key
RENDEFHQQIYNJL-UHFFFAOYSA-N
Flash Point
Not applicable
Safety Information
Hazards
H302 - H318
Precautionary Statement
P280 - P301 + P312 + P330 - P305 + P351 + P338 + P310
Computed Properties
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
200.0047665 g/mol
Monoisotopic Mass
200.0047665 g/mol
Topological Polar Surface Area
77.8Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
199
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
