{4-[(tert-butoxy)carbonyl]-3-fluorophenyl}boronic acid

• ChemBase ID: 800905
• Molecular Formular: C11H14BFO4
• Molecular Mass: 240.0358632
• Monoisotopic Mass: 240.09691755
• SMILES: B(O)(O)c1cc(c(cc1)C(=O)OC(C)(C)C)F
• Canonical SMILES: O=C(c1ccc(cc1F)B(O)O)OC(C)(C)C
• InChI: InChI=1S/C11H14BFO4/c1-11(2,3)17-10(14)8-5-4-7(12(15)16)6-9(8)13/h4-6,15-16H,1-3H3
• InChIKey: UHQFEKYIFMHYKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(tert-butoxy)carbonyl]-3-fluorophenyl}boronic acid
• IUPAC Traditional name: 4-(tert-butoxycarbonyl)-3-fluorophenylboronic acid
• Synonyms: 4-(tert-butoxycarbonyl)-3-fluorophenylboronic acid

Database IDs

• CAS Number: 218301-87-2

CALCULATED PROPERTIES

• Acid pKa: 8.37842
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.760129
• LogD (pH = 7.4): 2.717521
• Log P: 2.7607
• Molar Refractivity: 56.6508 cm^3
• Polarizability: 23.207817 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%