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

• ChemBase ID: 151966
• Molecular Formular: C31H44B2O4
• Molecular Mass: 502.30066
• Monoisotopic Mass: 502.34257069
• SMILES: B1(OCCCO1)c1ccc2c(c1)C(c1c2ccc(c1)B1OCCCO1)(CCCCCC)CCCCCC
• Canonical SMILES: CCCCCCC1(CCCCCC)c2cc(ccc2c2c1cc(cc2)B1OCCCO1)B1OCCCO1
• InChI: InChI=1S/C31H44B2O4/c1-3-5-7-9-17-31(18-10-8-6-4-2)29-23-25(32-34-19-11-20-35-32)13-15-27(29)28-16-14-26(24-30(28)31)33-36-21-12-22-37-33/h13-16,23-24H,3-12,17-22H2,1-2H3
• InChIKey: SHZXKQJLRLVYGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexyl-9H-fluoren-2-yl]-1,3,2-dioxaborinane
• IUPAC Traditional name: 2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane
• Synonyms: 9,9-Dihexylfluorene-2,7-bis(trimethyleneborate); 9,9-Dihexylfluorene-2,7-diboronic acid bis(1,3-propanediol) ester; 9,9-二己基芴-2,7-二(三亚甲基硼酸酯); 9,9-二己基芴-2,7-二硼酸二(1,3-丙二醇)酯

Database IDs

• CAS Number: 250597-29-6
• MDL Number: MFCD03427281
• PubChem SID: 24880310; 162246112
• PubChem CID: 3591168

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 10.3384
• LogD (pH = 7.4): 10.3384
• Log P: 10.3384
• Molar Refractivity: 153.2145 cm^3
• Polarizability: 60.783962 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 121-125 °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: C(CH2CH2CH2CH2CH2CH3)2(C6H3BO2C3H6)2

DETAILS

Sigma Aldrich - 566683

Application
Building block for polyfluorene-based, light emitting copolymers.
Packaging
1, 5 g in glass bottle