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

• ChemBase ID: 151899
• Molecular Formular: C25H32Br2
• Molecular Mass: 492.32958
• Monoisotopic Mass: 490.08707502
• SMILES: CCCCCCC1(c2cc(ccc2c2c1cc(cc2)Br)Br)CCCCCC
• Canonical SMILES: CCCCCCC1(CCCCCC)c2cc(Br)ccc2c2c1cc(Br)cc2
• InChI: InChI=1S/C25H32Br2/c1-3-5-7-9-15-25(16-10-8-6-4-2)23-17-19(26)11-13-21(23)22-14-12-20(27)18-24(22)25/h11-14,17-18H,3-10,15-16H2,1-2H3
• InChIKey: OXFFIMLCSVJMHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dibromo-9,9-dihexyl-9H-fluorene
• IUPAC Traditional name: 2,7-dibromo-9,9-dihexylfluorene
• Synonyms: 9,9-Di-n-hexyl-2,7-dibromofluorene; 9,9-Dihexyl-2,7-dibromofluorene; 9,9-二己基-2,7-二溴芴

Database IDs

• CAS Number: 189367-54-2
• MDL Number: MFCD03427215
• PubChem SID: 24879841; 162246045
• PubChem CID: 3539647

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 10.309278
• LogD (pH = 7.4): 10.309278
• Log P: 10.309278
• Molar Refractivity: 135.6471 cm^3
• Polarizability: 49.714275 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 67-71 °C(lit.); 67-71°C

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C25H32Br2

DETAILS

Sigma Aldrich - 560065

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