(2-carbamoyl-4-fluorophenyl)boronic acid

• ChemBase ID: 292189
• Molecular Formular: C7H7BFNO3
• Molecular Mass: 182.9447832
• Monoisotopic Mass: 183.05030171
• SMILES: Fc1ccc(B(O)O)c(C(=O)N)c1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N)B(O)O
• InChI: InChI=1S/C7H7BFNO3/c9-4-1-2-6(8(12)13)5(3-4)7(10)11/h1-3,12-13H,(H2,10,11)
• InChIKey: FAONGALRMVQDSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-carbamoyl-4-fluorophenyl)boronic acid
• IUPAC Traditional name: 2-carbamoyl-4-fluorophenylboronic acid
• Synonyms: (2-Carbamoyl-4-fluorophenyl)boronic acid

Database IDs

• CAS Number: 1217500-90-7
• MDL Number: MFCD12546533
• PubChem SID: 180677720
• PubChem CID: 46739615

CALCULATED PROPERTIES

• Acid pKa: 8.369787
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.4298173
• LogD (pH = 7.4): 0.38639456
• Log P: 0.4304
• Molar Refractivity: 39.8983 cm^3
• Polarizability: 16.162952 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%