2,7-dibromo-9,9-bis(2-ethylhexyl)-9H-fluorene

• ChemBase ID: 151901
• Molecular Formular: C29H40Br2
• Molecular Mass: 548.4359
• Monoisotopic Mass: 546.14967528
• SMILES: CCCCC(CC)CC1(c2cc(ccc2c2c1cc(cc2)Br)Br)CC(CC)CCCC
• Canonical SMILES: CCCCC(CC1(CC(CCCC)CC)c2cc(Br)ccc2c2c1cc(Br)cc2)CC
• InChI: InChI=1S/C29H40Br2/c1-5-9-11-21(7-3)19-29(20-22(8-4)12-10-6-2)27-17-23(30)13-15-25(27)26-16-14-24(31)18-28(26)29/h13-18,21-22H,5-12,19-20H2,1-4H3
• InChIKey: WSBUZOZAKDVRTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dibromo-9,9-bis(2-ethylhexyl)-9H-fluorene
• IUPAC Traditional name: 2,7-dibromo-9,9-bis(2-ethylhexyl)fluorene
• Synonyms: 9,9-Di-(2′-ethylhexyl)-2,7-dibromofluorene; 9,9-双(2'-乙基己基)-2,7-二溴芴

Database IDs

• CAS Number: 188200-93-3
• MDL Number: MFCD03427217
• PubChem SID: 162246047; 24879843
• PubChem CID: 4245326

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 11.772453
• LogD (pH = 7.4): 11.772453
• Log P: 11.772453
• Molar Refractivity: 153.9463 cm^3
• Polarizability: 57.064907 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 1.230 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5720(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C29H40Br2

DETAILS

Sigma Aldrich - 560081

General description
Intermediate for polymeric light-emitting diodes.
Packaging
5 g in glass bottle