(4-fluoro-3-nitrophenyl)boronic acid

• ChemBase ID: 100549
• Molecular Formular: C6H5BFNO4
• Molecular Mass: 184.9176032
• Monoisotopic Mass: 185.02956627
• SMILES: B(c1cc(c(cc1)F)[N+](=O)[O-])(O)O
• Canonical SMILES: OB(c1ccc(c(c1)[N+](=O)[O-])F)O
• InChI: InChI=1S/C6H5BFNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3,10-11H
• InChIKey: JDPKQZFQCPEJNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-fluoro-3-nitrophenyl)boronic acid
• IUPAC Traditional name: 4-fluoro-3-nitrophenylboronic acid
• Synonyms: 5-Borono-2-fluoronitrobenzene; 4-Fluoro-3-nitrobenzeneboronic acid; 4-FLUORO-3-NITROPHENYLBORONIC ACID

Database IDs

• CAS Number: 352530-22-4
• MDL Number: MFCD08277236
• PubChem SID: 162086625
• PubChem CID: 24901765

CALCULATED PROPERTIES

• Acid pKa: 8.449756
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7324153
• LogD (pH = 7.4): 1.6959944
• Log P: 1.7329
• Molar Refractivity: 37.1404 cm^3
• Polarizability: 15.283761 Å^3
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%