2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dioctyl-9H-fluoren-2-yl]-1,3,2-dioxaborinane

• ChemBase ID: 151600
• Molecular Formular: C35H52B2O4
• Molecular Mass: 558.40698
• Monoisotopic Mass: 558.40517094
• SMILES: B1(OCCCO1)c1ccc2c(c1)C(c1c2ccc(c1)B1OCCCO1)(CCCCCCCC)CCCCCCCC
• Canonical SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(ccc2c2c1cc(cc2)B1OCCCO1)B1OCCCO1
• InChI: InChI=1S/C35H52B2O4/c1-3-5-7-9-11-13-21-35(22-14-12-10-8-6-4-2)33-27-29(36-38-23-15-24-39-36)17-19-31(33)32-20-18-30(28-34(32)35)37-40-25-16-26-41-37/h17-20,27-28H,3-16,21-26H2,1-2H3
• InChIKey: KAYXDWIILRESPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dioctyl-9H-fluoren-2-yl]-1,3,2-dioxaborinane
• IUPAC Traditional name: 2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dioctylfluoren-2-yl]-1,3,2-dioxaborinane
• Synonyms: 9,9-Dioctylfluorene-2,7-bis(trimethylborate); 9,9-Dioctylfluorene-2,7-diboronic acid bis(1,3-propanediol) ester; 9,9-二辛基芴-2,7-二(硼酸三甲酯); 9,9-二辛基芴-2,7-二硼酸二(1,3-丙二醇)酯

Database IDs

• CAS Number: 317802-08-7
• MDL Number: MFCD03701607
• PubChem SID: 162245751; 24880496
• PubChem CID: 4378560

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 11.9236
• LogD (pH = 7.4): 11.9236
• Log P: 11.9236
• Molar Refractivity: 171.6185 cm^3
• Polarizability: 68.1704 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 126-130 °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: 97%
• Linear Formula: C3H6O2BC6H3C(C8H17)2C6H3BO2C3H6

DETAILS

Sigma Aldrich - 569356

Packaging
1, 5 g in glass bottle