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

• ChemBase ID: 96879
• Molecular Formular: C8H9BFNO3
• Molecular Mass: 196.9713632
• Monoisotopic Mass: 197.06595177
• SMILES: B(c1cc(c(cc1)C(=O)NC)F)(O)O
• Canonical SMILES: CNC(=O)c1ccc(cc1F)B(O)O
• InChI: InChI=1S/C8H9BFNO3/c1-11-8(12)6-3-2-5(9(13)14)4-7(6)10/h2-4,13-14H,1H3,(H,11,12)
• InChIKey: IVSXSBGNMOZTJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-4-(methylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 3-fluoro-4-(methylcarbamoyl)phenylboronic acid
• Synonyms: 3-Fluoro-4-(methylcarbamoyl)benzeneboronic acid 98%

Database IDs

• CAS Number: 849833-86-9
• MDL Number: MFCD08436026
• PubChem SID: 162083523
• PubChem CID: 44717467

CALCULATED PROPERTIES

• Acid pKa: 8.4703665
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6764378
• LogD (pH = 7.4): 0.64163697
• Log P: 0.6769
• Molar Refractivity: 44.795 cm^3
• Polarizability: 17.978489 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-175°C

Safety Information

• Storage Warning: Irritant/Keep Cold