[5-fluoro-2-(methylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 96836
• Molecular Formular: C8H9BFNO3
• Molecular Mass: 196.9713632
• Monoisotopic Mass: 197.06595177
• SMILES: Fc1ccc(c(c1)B(O)O)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(cc1B(O)O)F
• InChI: InChI=1S/C8H9BFNO3/c1-11-8(12)6-3-2-5(10)4-7(6)9(13)14/h2-4,13-14H,1H3,(H,11,12)
• InChIKey: POAMPDABXAYDGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-fluoro-2-(methylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 5-fluoro-2-(methylcarbamoyl)phenylboronic acid
• Synonyms: N-Methyl 2-borono-4-fluorobenzamide; 5-Fluoro-2-(methylcarbamoyl)benzeneboronic acid; (5-Fluoro-2-(methylcarbamoyl)phenyl)boronic acid

Database IDs

• CAS Number: 957062-96-3
• MDL Number: MFCD09878343
• PubChem SID: 162083481
• PubChem CID: 45933623

CALCULATED PROPERTIES

• Acid pKa: 8.156969
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.67594934
• LogD (pH = 7.4): 0.60719067
• Log P: 0.6769
• Molar Refractivity: 44.795 cm^3
• Polarizability: 17.977943 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%