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

• ChemBase ID: 151909
• Molecular Formular: C37H60B2O4
• Molecular Mass: 590.4919
• Monoisotopic Mass: 590.4677712
• SMILES: B(c1ccc2c(c1)C(c1c2ccc(c1)B(O)O)(CCCCCCCCCCCC)CCCCCCCCCCCC)(O)O
• Canonical SMILES: CCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(ccc2c2c1cc(cc2)B(O)O)B(O)O
• InChI: InChI=1S/C37H60B2O4/c1-3-5-7-9-11-13-15-17-19-21-27-37(28-22-20-18-16-14-12-10-8-6-4-2)35-29-31(38(40)41)23-25-33(35)34-26-24-32(39(42)43)30-36(34)37/h23-26,29-30,40-43H,3-22,27-28H2,1-2H3
• InChIKey: MLGWUNIPUPZNEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [7-(dihydroxyboranyl)-9,9-didodecyl-9H-fluoren-2-yl]boronic acid
• IUPAC Traditional name: 7-(dihydroxyboranyl)-9,9-didodecylfluoren-2-ylboronic acid
• Synonyms: 9,9-Didodecylfluorene-2,7-diboronic acid; 9,9-双十二烷基芴-2,7-二硼酸

Database IDs

• CAS Number: 480424-86-0
• MDL Number: MFCD03701624
• PubChem SID: 162246055; 24874743
• PubChem CID: 3478055

CALCULATED PROPERTIES

• Acid pKa: 8.430714
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 12.433293
• LogD (pH = 7.4): 12.394488
• Log P: 12.4338
• Molar Refractivity: 184.7045 cm^3
• Polarizability: 73.04393 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 269 °C (Dec.)(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: (OH)2BC6H3C(C12H25)2C6H3B(OH)2

DETAILS

Sigma Aldrich - 571490

Packaging
1, 5 g in glass bottle
Application
Reactant involved in synthesis of:
• Luminescent alternating boron quinolate-fluorene copolymers1
• C nanotube composites for polymer memory devices via Suzuki coupling reactions2
• Fluorine-containing fluorene oligomers3