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

• ChemBase ID: 96876
• Molecular Formular: C8H9BFNO3
• Molecular Mass: 196.9713632
• Monoisotopic Mass: 197.06595177
• SMILES: B(c1c(ccc(c1)C(=O)NC)F)(O)O
• Canonical SMILES: CNC(=O)c1ccc(c(c1)B(O)O)F
• InChI: InChI=1S/C8H9BFNO3/c1-11-8(12)5-2-3-7(10)6(4-5)9(13)14/h2-4,13-14H,1H3,(H,11,12)
• InChIKey: YOQRSSHEHKHAGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-fluoro-5-(methylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 2-fluoro-5-(methylcarbamoyl)phenylboronic acid
• Synonyms: N-Methyl 3-borono-4-fluorobenzamide; 2-Fluoro-5-(methylcarbamoyl)benzeneboronic acid 98%

Database IDs

• CAS Number: 874289-40-4
• MDL Number: MFCD08436028
• PubChem SID: 162083520
• PubChem CID: 44717464

CALCULATED PROPERTIES

• Acid pKa: 8.057184
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6757041
• LogD (pH = 7.4): 0.59085757
• Log P: 0.6769
• Molar Refractivity: 44.795 cm^3
• Polarizability: 17.977526 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-176°C

Safety Information

• Storage Warning: Irritant/Keep Cold