(4-amino-3-fluorophenyl)boronic acid

• ChemBase ID: 802374
• Molecular Formular: C6H7BFNO2
• Molecular Mass: 154.9346832
• Monoisotopic Mass: 155.05538709
• SMILES: B(O)(O)c1cc(c(cc1)N)F
• Canonical SMILES: OB(c1ccc(c(c1)F)N)O
• InChI: InChI=1S/C6H7BFNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,10-11H,9H2
• InChIKey: GNHWAOAYJATKIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-amino-3-fluorophenyl)boronic acid
• IUPAC Traditional name: 4-amino-3-fluorophenylboronic acid
• Synonyms: (4-AMINO-3-FLUOROPHENYL)-BORONIC ACID

Database IDs

• CAS Number: 494752-42-0

CALCULATED PROPERTIES

• Acid pKa: 8.939262
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.9959193
• LogD (pH = 7.4): 0.98379767
• Log P: 0.9961
• Molar Refractivity: 35.5203 cm^3
• Polarizability: 14.395858 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%