(5-fluoro-2-nitrophenyl)boronic acid

• ChemBase ID: 22365
• Molecular Formular: C6H5BFNO4
• Molecular Mass: 184.9176032
• Monoisotopic Mass: 185.02956627
• SMILES: c1(c(ccc(c1)F)[N+](=O)[O-])B(O)O
• Canonical SMILES: Fc1ccc(c(c1)B(O)O)[N+](=O)[O-]
• InChI: InChI=1S/C6H5BFNO4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3,10-11H
• InChIKey: LCQRDFNZZCPGOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-fluoro-2-nitrophenyl)boronic acid
• IUPAC Traditional name: 5-fluoro-2-nitrophenylboronic acid
• Synonyms: 5-Fluoro-2-nitrobenzeneboronic acid

Database IDs

• MDL Number: MFCD09037802
• PubChem SID: 160985672
• PubChem CID: 17750524

CALCULATED PROPERTIES

• Acid pKa: 7.722101
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7303176
• LogD (pH = 7.4): 1.564218
• Log P: 1.7329
• Molar Refractivity: 38.1446 cm^3
• Polarizability: 15.286447 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%