(4-hydroxy-3-nitrophenyl)boronic acid

• ChemBase ID: 76616
• Molecular Formular: C6H6BNO5
• Molecular Mass: 182.92654
• Monoisotopic Mass: 183.0339027
• SMILES: B(c1cc(c(cc1)O)[N+](=O)[O-])(O)O
• Canonical SMILES: OB(c1ccc(c(c1)[N+](=O)[O-])O)O
• InChI: InChI=1S/C6H6BNO5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9-11H
• InChIKey: GEQDFOXXEZKEPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-hydroxy-3-nitrophenyl)boronic acid
• IUPAC Traditional name: 4-hydroxy-3-nitrophenylboronic acid
• Synonyms: (4-Hydroxy-3-nitrophenyl)boronic acid; 4-Hydroxy-3-nitrobenzeneboronic acid 95%

Database IDs

• CAS Number: 850568-75-1
• MDL Number: MFCD06659843
• PubChem SID: 162041520
• PubChem CID: 44118754

CALCULATED PROPERTIES

• Acid pKa: 5.885162
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1595904
• LogD (pH = 7.4): -0.19886571
• Log P: 1.309
• Molar Refractivity: 38.9049 cm^3
• Polarizability: 16.144669 Å^3
• Polar Surface Area: 103.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-113°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%; 98%