(2-fluoro-5-nitrophenyl)boronic acid

• ChemBase ID: 32745
• Molecular Formular: C6H5BFNO4
• Molecular Mass: 184.9176032
• Monoisotopic Mass: 185.02956627
• SMILES: c1(c(ccc(c1)[N+](=O)[O-])F)B(O)O
• Canonical SMILES: OB(c1cc(ccc1F)[N+](=O)[O-])O
• InChI: InChI=1S/C6H5BFNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3,10-11H
• InChIKey: SYAFEPQKPQIRAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 425378-68-3; 819849-20-2
• MDL Number: MFCD03092929
• PubChem SID: 160996052
• PubChem CID: 2763280

CALCULATED PROPERTIES

• Acid pKa: 7.8526306
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7309865
• LogD (pH = 7.4): 1.6022062
• Log P: 1.7329
• Molar Refractivity: 37.1404 cm^3
• Polarizability: 15.284882 Å^3
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%