{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}boronic acid

• ChemBase ID: 270299
• Molecular Formular: C12H9BO3
• Molecular Mass: 212.00906
• Monoisotopic Mass: 212.06447455
• SMILES: c12c(oc3c1cccc3)ccc(c2)B(O)O
• Canonical SMILES: OB(c1ccc2c(c1)c1ccccc1o2)O
• InChI: InChI=1S/C12H9BO3/c14-13(15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12/h1-7,14-15H
• InChIKey: DSSBJZCMMKRJTF-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-4-yl}boronic acid
• IUPAC Traditional name: 8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-ylboronic acid
• Synonyms: Dibenzo[b,d]furan-2-ylboronic acid; 8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-4-ylboranediol

Database IDs

• CAS Number: 402936-15-6
• MDL Number: MFCD11183307
• PubChem SID: 164326209
• PubChem CID: 12032376

CALCULATED PROPERTIES

• Acid pKa: 8.704307
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0129302
• LogD (pH = 7.4): 2.9922776
• Log P: 3.0132
• Molar Refractivity: 55.7723 cm^3
• Polarizability: 25.503916 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.539

Product Information

• Purity: 95%; 95+%