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

• ChemBase ID: 151675
• Molecular Formular: C37H56Br2
• Molecular Mass: 660.64854
• Monoisotopic Mass: 658.27487579
• SMILES: CCCCCCCCCCCCC1(c2cc(ccc2c2c1cc(cc2)Br)Br)CCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(Br)ccc2c2c1cc(Br)cc2
• InChI: InChI=1S/C37H56Br2/c1-3-5-7-9-11-13-15-17-19-21-27-37(28-22-20-18-16-14-12-10-8-6-4-2)35-29-31(38)23-25-33(35)34-26-24-32(39)30-36(34)37/h23-26,29-30H,3-22,27-28H2,1-2H3
• InChIKey: KFOUJVGPGBSIFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dibromo-9,9-didodecyl-9H-fluorene
• IUPAC Traditional name: 2,7-dibromo-9,9-didodecylfluorene
• Synonyms: 2,7-Dibromo-9,9-didodecyl-9H-fluorene; 9,9-Didodecyl-2,7-dibromofluorene; 9,9-双十二烷基-2,7-二溴芴

Database IDs

• CAS Number: 286438-45-7
• MDL Number: MFCD03427214; MFCD03427215
• PubChem SID: 24879840; 162245825
• PubChem CID: 5140914

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 15.644101
• LogD (pH = 7.4): 15.644101
• Log P: 15.644101
• Molar Refractivity: 190.8591 cm^3
• Polarizability: 71.78698 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 50-55 °C(lit.)
• Boiling Point: 180 °C/0.15 mmHg(lit.)
• Flash Point: 110 °C; 230 °F

Safety Information

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

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C37H56Br2

DETAILS

Sigma Aldrich - 560057

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