(4-methoxy-2-nitrophenyl)boronic acid

• ChemBase ID: 90126
• Molecular Formular: C7H8BNO5
• Molecular Mass: 196.95312
• Monoisotopic Mass: 197.04955276
• SMILES: B(c1c(cc(cc1)OC)[N+](=O)[O-])(O)O
• Canonical SMILES: COc1ccc(c(c1)[N+](=O)[O-])B(O)O
• InChI: InChI=1S/C7H8BNO5/c1-14-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4,10-11H,1H3
• InChIKey: PFTLRSTZYYFBNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxy-2-nitrophenyl)boronic acid
• IUPAC Traditional name: 4-methoxy-2-nitrophenylboronic acid
• Synonyms: 2-Borono-5-methoxynitrobenzene,4-Borono-3-nitroanisole; 4-Methoxy-2-nitrobenzeneboronic acid

Database IDs

• CAS Number: 860034-09-9
• MDL Number: MFCD09878340
• PubChem SID: 162076981
• PubChem CID: 44119590

CALCULATED PROPERTIES

• Acid pKa: 8.008795
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3393636
• LogD (pH = 7.4): 1.245533
• Log P: 1.3407
• Molar Refractivity: 44.3914 cm^3
• Polarizability: 18.02666 Å^3
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Harmful/Keep Cold