[7-(dihydroxyboranyl)-9,9-dimethyl-9H-fluoren-2-yl]boronic acid

• ChemBase ID: 797553
• Molecular Formular: C15H16B2O4
• Molecular Mass: 281.90714
• Monoisotopic Mass: 282.12346979
• SMILES: C1(c2cc(ccc2c2ccc(cc12)B(O)O)B(O)O)(C)C
• Canonical SMILES: OB(c1ccc2c(c1)C(C)(C)c1c2ccc(c1)B(O)O)O
• InChI: InChI=1S/C15H16B2O4/c1-15(2)13-7-9(16(18)19)3-5-11(13)12-6-4-10(17(20)21)8-14(12)15/h3-8,18-21H,1-2H3
• InChIKey: LUVUGOUOAXADNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [7-(dihydroxyboranyl)-9,9-dimethyl-9H-fluoren-2-yl]boronic acid
• IUPAC Traditional name: 7-(dihydroxyboranyl)-9,9-dimethylfluoren-2-ylboronic acid
• Synonyms: (9,9-Dimethyl-9H-fluoren-2,7-diyl)diboronic acid

Database IDs

• CAS Number: 866100-14-3

CALCULATED PROPERTIES

• Acid pKa: 8.432775
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 3.714696
• LogD (pH = 7.4): 3.67607
• Log P: 3.7152
• Molar Refractivity: 83.4825 cm^3
• Polarizability: 32.42199 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%