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

• ChemBase ID: 135777
• Molecular Formular: C43H68B2O4
• Molecular Mass: 670.61962
• Monoisotopic Mass: 670.53037146
• SMILES: B1(OCCCO1)c1ccc2c(c1)C(c1c2ccc(c1)B1OCCCO1)(CCCCCCCCCCCC)CCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(ccc2c2c1cc(cc2)B1OCCCO1)B1OCCCO1
• InChI: InChI=1S/C43H68B2O4/c1-3-5-7-9-11-13-15-17-19-21-29-43(30-22-20-18-16-14-12-10-8-6-4-2)41-35-37(44-46-31-23-32-47-44)25-27-39(41)40-28-26-38(36-42(40)43)45-48-33-24-34-49-45/h25-28,35-36H,3-24,29-34H2,1-2H3
• InChIKey: UUBYUEHUVKVOBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-didodecyl-9H-fluoren-2-yl]-1,3,2-dioxaborinane
• IUPAC Traditional name: 2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-didodecylfluoren-2-yl]-1,3,2-dioxaborinane
• Synonyms: 9,9-Didodecylfluorene-2,7-bis(trimethylene borate) solution; 9,9-Didodecylfluorene-2,7-diboronic acid bis(1,3-propanediol) ester solution; 9,9-双十二烷基芴-2,7-二(三亚甲基硼酸酯) 溶液; 9,9-双十二烷基芴-2,7-二硼酸二(1,3-丙二醇)酯 溶液

Database IDs

• MDL Number: MFCD03701632
• PubChem SID: 162230049; 24874777
• PubChem CID: 16213866

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 15.094
• LogD (pH = 7.4): 15.094
• Log P: 15.094
• Molar Refractivity: 208.4265 cm^3
• Polarizability: 82.944176 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 110-111 °C
• Flash Point: 13 °C; 55 °F
• Density: 0.905 g/mL at 25 °C
• Refractive Index: n20/D 1.513

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1294
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-38-48/20-63-65-67
• Safety Statements: 36/37-62
• RID/ADR: UN 1294 3/PG 2

Product Information

• Concentration: 0.5 M in toluene
• Empirical Formula (Hill Notation): C43H68B2O4