(4-carbamoyl-2-fluorophenyl)boronic acid

• ChemBase ID: 99937
• Molecular Formular: C7H7BFNO3
• Molecular Mass: 182.9447832
• Monoisotopic Mass: 183.05030171
• SMILES: B(c1ccc(cc1F)C(=O)N)(O)O
• Canonical SMILES: NC(=O)c1ccc(c(c1)F)B(O)O
• InChI: InChI=1S/C7H7BFNO3/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,12-13H,(H2,10,11)
• InChIKey: AHUCXBQJEJTERU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-carbamoyl-2-fluorophenyl)boronic acid
• IUPAC Traditional name: 4-carbamoyl-2-fluorophenylboronic acid
• Synonyms: 4-Borono-3-fluorobenzamide; 4-Carbamoyl-2-fluorobenzeneboronic acid

Database IDs

• CAS Number: 874289-22-2
• MDL Number: MFCD09800867
• PubChem SID: 162086183
• PubChem CID: 44717720

CALCULATED PROPERTIES

• Acid pKa: 8.059767
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.42921132
• LogD (pH = 7.4): 0.34481385
• Log P: 0.4304
• Molar Refractivity: 39.8983 cm^3
• Polarizability: 16.163973 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant