[3-(4-fluoro-2-nitrophenoxy)phenyl]boronic acid

• ChemBase ID: 96961
• Molecular Formular: C12H9BFNO5
• Molecular Mass: 277.0129632
• Monoisotopic Mass: 277.05578101
• SMILES: B(c1cc(ccc1)Oc1c(cc(cc1)F)[N+](=O)[O-])(O)O
• Canonical SMILES: Fc1ccc(c(c1)[N+](=O)[O-])Oc1cccc(c1)B(O)O
• InChI: InChI=1S/C12H9BFNO5/c14-9-4-5-12(11(7-9)15(18)19)20-10-3-1-2-8(6-10)13(16)17/h1-7,16-17H
• InChIKey: PFNVDOGFMYGBQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-fluoro-2-nitrophenoxy)phenyl]boronic acid
• IUPAC Traditional name: 3-(4-fluoro-2-nitrophenoxy)phenylboronic acid
• Synonyms: 3-(4-Fluoro-2-nitrophenoxy)benzeneboronic acid

Database IDs

• PubChem SID: 162104940
• PubChem CID: 45933627

CALCULATED PROPERTIES

• Acid pKa: 8.638082
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1615858
• LogD (pH = 7.4): 3.1376262
• Log P: 3.1619
• Molar Refractivity: 64.3854 cm^3
• Polarizability: 25.500404 Å^3
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant