{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl}boronic acid

• ChemBase ID: 816332
• Molecular Formular: C12H9BO3
• Molecular Mass: 212.00906
• Monoisotopic Mass: 212.06447455
• SMILES: B(O)(O)c1cccc2oc3c(cccc3)c12
• Canonical SMILES: OB(c1cccc2c1c1ccccc1o2)O
• InChI: InChI=1S/C12H9BO3/c14-13(15)9-5-3-7-11-12(9)8-4-1-2-6-10(8)16-11/h1-7,14-15H
• InChIKey: JOFBTOVNZIUWPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl}boronic acid
• IUPAC Traditional name: 8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-3-ylboronic acid
• Synonyms: DIBENZOFURAN-1-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.481401
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0127494
• LogD (pH = 7.4): 2.9787858
• Log P: 3.0132
• Molar Refractivity: 55.7723 cm^3
• Polarizability: 25.507107 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%