[3-fluoro-4-(methoxycarbamoyl)phenyl]boronic acid

• ChemBase ID: 96900
• Molecular Formular: C8H9BFNO4
• Molecular Mass: 212.9707632
• Monoisotopic Mass: 213.06086639
• SMILES: B(c1ccc(c(c1)F)C(=O)NOC)(O)O
• Canonical SMILES: CONC(=O)c1ccc(cc1F)B(O)O
• InChI: InChI=1S/C8H9BFNO4/c1-15-11-8(12)6-3-2-5(9(13)14)4-7(6)10/h2-4,13-14H,1H3,(H,11,12)
• InChIKey: RZYYOLUTTNFCAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-4-(methoxycarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 3-fluoro-4-(methoxycarbamoyl)phenylboronic acid
• Synonyms: 3-Fluoro-4-(methoxycarbamoyl)benzeneboronic acid 97%

Database IDs

• CAS Number: 913835-58-2
• MDL Number: MFCD08436059
• PubChem SID: 162083544
• PubChem CID: 44717475

CALCULATED PROPERTIES

• Acid pKa: 8.352915
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.94750124
• LogD (pH = 7.4): 0.90278697
• Log P: 0.9481
• Molar Refractivity: 46.1452 cm^3
• Polarizability: 18.73829 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-163°C

Safety Information

• Storage Warning: Irritant/Keep Cold