2,7-dibromo-9,9-dioctyl-9H-fluorene

• ChemBase ID: 151900
• Molecular Formular: C29H40Br2
• Molecular Mass: 548.4359
• Monoisotopic Mass: 546.14967528
• SMILES: CCCCCCCCC1(c2cc(ccc2c2c1cc(cc2)Br)Br)CCCCCCCC
• Canonical SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2c2c1cc(Br)cc2
• InChI: InChI=1S/C29H40Br2/c1-3-5-7-9-11-13-19-29(20-14-12-10-8-6-4-2)27-21-23(30)15-17-25(27)26-18-16-24(31)22-28(26)29/h15-18,21-22H,3-14,19-20H2,1-2H3
• InChIKey: CYKLQIOPIMZZBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dibromo-9,9-dioctyl-9H-fluorene
• IUPAC Traditional name: 2,7-dibromo-9,9-dioctylfluorene
• Synonyms: 9,9-Dioctyl-2,7-dibromofluorene; 9,9-Dioctyl-2,7-dibroMofluorene; 9,9-二辛基-2,7-二溴代芴

Database IDs

• CAS Number: 198964-46-4
• MDL Number: MFCD03427216
• PubChem SID: 162246046; 24879842
• PubChem CID: 5215321

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 12.087552
• LogD (pH = 7.4): 12.087552
• Log P: 12.087552
• Molar Refractivity: 154.0511 cm^3
• Polarizability: 57.064945 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 59-63 °C(lit.)

Safety Information

• German water hazard class: 2

Product Information

• Purity: 96%; 97%
• Empirical Formula (Hill Notation): C29H40Br2

DETAILS

Sigma Aldrich - 560073

General description
Intermediate for polymeric light-emitting diodes.
Packaging
5, 25 g in glass bottle