(3-hydroxy-5-nitrophenyl)boronic acid

• ChemBase ID: 812438
• Molecular Formular: C6H6BNO5
• Molecular Mass: 182.92654
• Monoisotopic Mass: 183.0339027
• SMILES: B(O)(O)c1cc(cc(c1)[N+](=O)[O-])O
• Canonical SMILES: Oc1cc(cc(c1)[N+](=O)[O-])B(O)O
• InChI: InChI=1S/C6H6BNO5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9-11H
• InChIKey: UWOUWIYCKIKPFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-hydroxy-5-nitrophenyl)boronic acid
• IUPAC Traditional name: 3-hydroxy-5-nitrophenylboronic acid
• Synonyms: 3-HYDROXY-5-NITROPHENYLBORONIC ACID

Database IDs

• CAS Number: 737001-07-9

CALCULATED PROPERTIES

• Acid pKa: 7.1975718
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.300389
• LogD (pH = 7.4): 0.87749785
• Log P: 1.309
• Molar Refractivity: 38.9049 cm^3
• Polarizability: 16.142525 Å^3
• Polar Surface Area: 103.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%