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

• ChemBase ID: 151601
• Molecular Formular: C29H44B2O4
• Molecular Mass: 478.27926
• Monoisotopic Mass: 478.34257069
• SMILES: B(c1ccc2c(c1)C(c1c2ccc(c1)B(O)O)(CCCCCCCC)CCCCCCCC)(O)O
• Canonical SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(ccc2c2c1cc(cc2)B(O)O)B(O)O
• InChI: InChI=1S/C29H44B2O4/c1-3-5-7-9-11-13-19-29(20-14-12-10-8-6-4-2)27-21-23(30(32)33)15-17-25(27)26-18-16-24(31(34)35)22-28(26)29/h15-18,21-22,32-35H,3-14,19-20H2,1-2H3
• InChIKey: HURJMQMZDPOUOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [7-(dihydroxyboranyl)-9,9-dioctyl-9H-fluoren-2-yl]boronic acid
• IUPAC Traditional name: 7-(dihydroxyboranyl)-9,9-dioctylfluoren-2-ylboronic acid
• Synonyms: 9,9-Dioctylfluorene-2,7-diboronic acid; 9,9-二辛基芴-2,7-二硼酸

Database IDs

• CAS Number: 258865-48-4
• MDL Number: MFCD03701608
• PubChem SID: 162245752; 24880497
• PubChem CID: 4283240

CALCULATED PROPERTIES

• Acid pKa: 8.430714
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 9.262894
• LogD (pH = 7.4): 9.224088
• Log P: 9.2634
• Molar Refractivity: 147.8965 cm^3
• Polarizability: 58.270172 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 158-162 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%
• Linear Formula: (HO)2BC(C6H3C(C8H17)2C6H3B(OH)2

DETAILS

Sigma Aldrich - 569364

Packaging
1, 5 g in glass bottle