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

• ChemBase ID: 152987
• Molecular Formular: C35H52B2O4
• Molecular Mass: 558.40698
• Monoisotopic Mass: 558.40517094
• SMILES: B1(OCCCO1)c1ccc2c(c1)C(c1c2ccc(c1)B1OCCCO1)(CC(CC)CCCC)CC(CC)CCCC
• Canonical SMILES: CCCCC(CC1(CC(CCCC)CC)c2cc(ccc2c2c1cc(cc2)B1OCCCO1)B1OCCCO1)CC
• InChI: InChI=1S/C35H52B2O4/c1-5-9-13-27(7-3)25-35(26-28(8-4)14-10-6-2)33-23-29(36-38-19-11-20-39-36)15-17-31(33)32-18-16-30(24-34(32)35)37-40-21-12-22-41-37/h15-18,23-24,27-28H,5-14,19-22,25-26H2,1-4H3
• InChIKey: LGBZRFAFRYBGTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-bis(2-ethylhexyl)-9H-fluoren-2-yl]-1,3,2-dioxaborinane
• IUPAC Traditional name: 2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-bis(2-ethylhexyl)fluoren-2-yl]-1,3,2-dioxaborinane
• Synonyms: 9,9-Di(2′-ethylhexyl)fluorene-2,7-bis(trimethylene borate) solution; 9,9-Di(2-ethylhexyl)fluorene-2,7-diboronic acid bis(1,3-propanediol) ester solution; 9,9-二(2′-乙基己基)芴-2,7-二(三亚甲基硼酸酯) 溶液; 9,9-二(2-乙基己基)芴-2,7-二硼酸二(1,3-丙二醇)酯 溶液

Database IDs

• CAS Number: 344782-49-6
• MDL Number: MFCD03701633
• PubChem SID: 24874778; 162247128
• PubChem CID: 4250633

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 11.792
• LogD (pH = 7.4): 11.792
• Log P: 11.792
• Molar Refractivity: 171.5137 cm^3
• Polarizability: 68.17036 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 117-118 °C
• Flash Point: 13 °C; 55.4 °F
• Density: 0.906 g/mL at 25 °C
• Refractive Index: n20/D 1.5160

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1294
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 63-11-38-48/20-65-67
• Safety Statements: 16-36/37-62
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H336-H361d-H373
• GHS Precautionary statements: P210-P261-P281-P301 + P310-P331
• RID/ADR: UN 1294 3/PG 2

Product Information

• Concentration: 0.5 M in toluene
• Empirical Formula (Hill Notation): C35H52B2O4

DETAILS

Sigma Aldrich - 572071

Packaging
5 mL in glass bottle