(2,6-dichloro-3-nitrophenyl)boronic acid

• ChemBase ID: 288599
• Molecular Formular: C6H4BCl2NO4
• Molecular Mass: 235.81726
• Monoisotopic Mass: 234.96104337
• SMILES: O=[N+](c1c(Cl)c(B(O)O)c(Cl)cc1)[O-]
• Canonical SMILES: OB(c1c(Cl)ccc(c1Cl)[N+](=O)[O-])O
• InChI: InChI=1S/C6H4BCl2NO4/c8-3-1-2-4(10(13)14)6(9)5(3)7(11)12/h1-2,11-12H
• InChIKey: ZLBSACXTTUJLJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-dichloro-3-nitrophenyl)boronic acid
• IUPAC Traditional name: 2,6-dichloro-3-nitrophenylboronic acid
• Synonyms: (2,6-Dichloro-3-nitrophenyl)boronic acid

Database IDs

• CAS Number: 1072946-37-2
• PubChem SID: 180674130
• PubChem CID: 46738853

CALCULATED PROPERTIES

• Acid pKa: 7.8057675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.627269
• LogD (pH = 7.4): 2.4859781
• Log P: 2.6294
• Molar Refractivity: 46.5336 cm^3
• Polarizability: 19.457655 Å^3
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%