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

• ChemBase ID: 139173
• Molecular Formular: C29H44B2O4
• Molecular Mass: 478.27926
• Monoisotopic Mass: 478.34257069
• SMILES: B(c1ccc2c(c1)C(c1c2ccc(c1)B(O)O)(CC(CC)CCCC)CC(CC)CCCC)(O)O
• Canonical SMILES: CCCCC(CC1(CC(CCCC)CC)c2cc(ccc2c2c1cc(cc2)B(O)O)B(O)O)CC
• InChI: InChI=1S/C29H44B2O4/c1-5-9-11-21(7-3)19-29(20-22(8-4)12-10-6-2)27-17-23(30(32)33)13-15-25(27)26-16-14-24(31(34)35)18-28(26)29/h13-18,21-22,32-35H,5-12,19-20H2,1-4H3
• InChIKey: RBFWXVHGJQDSGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [7-(dihydroxyboranyl)-9,9-bis(2-ethylhexyl)-9H-fluoren-2-yl]boronic acid
• IUPAC Traditional name: 7-(dihydroxyboranyl)-9,9-bis(2-ethylhexyl)fluoren-2-ylboronic acid
• Synonyms: 9,9-Bis(2-ethylhexyl)fluoren-2,7-diyl boronic acid; 9,9-Di(2-ethylhexyl)fluorene-2,7-bisboronic acid; 9,9-Di(2′-ethylhexyl)fluorene-2,7-diboronic acid; [9,9-Bis(2-ethylhexyl)-9H-fluorene-2,7-diyl]bisboronic acid; 9,9-二(2′-乙基己基)芴-2,7-二硼酸; [9,9-双(2-乙基己基)-9H-芴-2,7-二基]二硼酸

Database IDs

• CAS Number: 264615-47-6
• MDL Number: MFCD04039908
• PubChem SID: 162233421; 24874746
• PubChem CID: 3463751

CALCULATED PROPERTIES

• Acid pKa: 8.430535
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 9.131293
• LogD (pH = 7.4): 9.092472
• Log P: 9.1318
• Molar Refractivity: 147.7917 cm^3
• Polarizability: 58.27013 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >250 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95%
• Empirical Formula (Hill Notation): C29H44B2O4

DETAILS

Sigma Aldrich - 571539

Other Notes
Contains varying amounts of anhydride
Packaging
5 g in glass bottle
Application
Reactant for:
• Coupling reactions1