(9-oxo-9H-fluoren-1-yl)boronic acid

• ChemBase ID: 91483
• Molecular Formular: C13H9BO3
• Molecular Mass: 224.01976
• Monoisotopic Mass: 224.06447455
• SMILES: O=C1c2ccccc2c2c1c(ccc2)B(O)O
• Canonical SMILES: O=C1c2c(cccc2c2c1cccc2)B(O)O
• InChI: InChI=1S/C13H9BO3/c15-13-10-5-2-1-4-8(10)9-6-3-7-11(12(9)13)14(16)17/h1-7,16-17H
• InChIKey: HSOKHBOOTOGTGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9-oxo-9H-fluoren-1-yl)boronic acid
• IUPAC Traditional name: 9-oxofluoren-1-ylboronic acid
• Synonyms: 9-Fluorenone-1-boronic acid

Database IDs

• CAS Number: 194470-10-5
• MDL Number: MFCD03452756
• PubChem SID: 162078182
• PubChem CID: 4197356

CALCULATED PROPERTIES

• Acid pKa: 8.303386
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4983213
• LogD (pH = 7.4): 2.4481332
• Log P: 2.499
• Molar Refractivity: 60.2572 cm^3
• Polarizability: 25.842846 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%