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

• ChemBase ID: 810437
• Molecular Formular: C8H9BFNO3
• Molecular Mass: 196.9713632
• Monoisotopic Mass: 197.06595177
• SMILES: B(O)(O)c1cc(cc(c1)C(=O)NC)F
• Canonical SMILES: CNC(=O)c1cc(cc(c1)F)B(O)O
• InChI: InChI=1S/C8H9BFNO3/c1-11-8(12)5-2-6(9(13)14)4-7(10)3-5/h2-4,13-14H,1H3,(H,11,12)
• InChIKey: CDJLVNMKXZMCHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-5-(methylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 3-fluoro-5-(methylcarbamoyl)phenylboronic acid
• Synonyms: 3-FLUORO-5-(METHYLCARBAMOYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 871332-63-7

CALCULATED PROPERTIES

• Acid pKa: 8.4450655
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.67640996
• LogD (pH = 7.4): 0.6396104
• Log P: 0.6769
• Molar Refractivity: 44.795 cm^3
• Polarizability: 17.976433 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%