(4-amino-2-fluorophenyl)boronic acid

• ChemBase ID: 802014
• Molecular Formular: C6H7BFNO2
• Molecular Mass: 154.9346832
• Monoisotopic Mass: 155.05538709
• SMILES: B(O)(O)c1c(cc(cc1)N)F
• Canonical SMILES: Nc1ccc(c(c1)F)B(O)O
• InChI: InChI=1S/C6H7BFNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3,10-11H,9H2
• InChIKey: NBTPCMZIQKVNFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-amino-2-fluorophenyl)boronic acid
• IUPAC Traditional name: 4-amino-2-fluorophenylboronic acid
• Synonyms: (4-AMINO-2-FLUOROPHENYL)BORANEDIOL

Database IDs

• CAS Number: 921211-27-0

CALCULATED PROPERTIES

• Acid pKa: 8.533654
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.9955207
• LogD (pH = 7.4): 0.9654514
• Log P: 0.9961
• Molar Refractivity: 35.5203 cm^3
• Polarizability: 14.39645 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%