[5-(1,3-dioxolan-2-yl)-2-fluorophenyl]boronic acid

• ChemBase ID: 807243
• Molecular Formular: C9H10BFO4
• Molecular Mass: 211.9827032
• Monoisotopic Mass: 212.06561742
• SMILES: B(O)(O)c1c(ccc(c1)C1OCCO1)F
• Canonical SMILES: OB(c1cc(ccc1F)C1OCCO1)O
• InChI: InChI=1S/C9H10BFO4/c11-8-2-1-6(5-7(8)10(12)13)9-14-3-4-15-9/h1-2,5,9,12-13H,3-4H2
• InChIKey: XLXQDOGCPFECHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(1,3-dioxolan-2-yl)-2-fluorophenyl]boronic acid
• IUPAC Traditional name: 5-(1,3-dioxolan-2-yl)-2-fluorophenylboronic acid
• Synonyms: [5-(1,3-DIOXOLAN-2-YL)-2-FLUOROPHENYL]BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.137996
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5163071
• LogD (pH = 7.4): 1.444726
• Log P: 1.5173
• Molar Refractivity: 46.1991 cm^3
• Polarizability: 19.47794 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%