(5-chloro-2-nitrophenyl)boronic acid

• ChemBase ID: 803392
• Molecular Formular: C6H5BClNO4
• Molecular Mass: 201.3722
• Monoisotopic Mass: 201.00001573
• SMILES: B(O)(O)c1c(ccc(c1)Cl)[N+](=O)[O-]
• Canonical SMILES: Clc1ccc(c(c1)B(O)O)[N+](=O)[O-]
• InChI: InChI=1S/C6H5BClNO4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3,10-11H
• InChIKey: PURYLRLRXKALOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-2-nitrophenyl)boronic acid
• IUPAC Traditional name: 5-chloro-2-nitrophenylboronic acid
• Synonyms: 5-CHLORO-2-NITROPHENYLBORONIC ACID

Database IDs

• CAS Number: 532924-25-7

CALCULATED PROPERTIES

• Acid pKa: 7.718831
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.108798
• LogD (pH = 7.4): 1.9416474
• Log P: 2.1114
• Molar Refractivity: 41.7288 cm^3
• Polarizability: 17.432682 Å^3
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%