9 9-DIDODECYL-2 7-DIBROMOFLUORENE 97
- Iupac Name：2,7-dibromo-9,9-didodecylfluorene
- CAS No.: 286438-45-7
- Molecular Weight：660.65
- Modify Date.: 2022-11-24 17:08
- Introduction:
Intermediate polymer light emitting diode.
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1. Names and Identifiers
- 1.1 Name
- 9 9-DIDODECYL-2 7-DIBROMOFLUORENE 97
- 1.2 Synonyms
2,7-Dibromo-9,9-di(1-dodecyl)-9H-fluorene 2,7-Dibromo-9,9-didodecylfluorene (This product is only available in Japan.) 2,7-DibroMo-9,9-didodecylfluorene,9,9-didodecyl-2,7-dibroMofluorene 9 9-DIDODECYL-2 7-DIBROMOFLUORENE 97 9H-Fluorene,2,7-dibromo-9,9
- 1.3 CAS No.
- 286438-45-7
- 1.4 CID
- 5140914
- 1.5 Molecular Formula
- C37H56Br2 (isomer)
- 1.6 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
- 1.7 InChkey
- KFOUJVGPGBSIFB-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CCCCCCCCCCCCC1(C2=C(C=CC(=C2)Br)C3=C1C=C(C=C3)Br)CCCCCCCCCCCC
- 1.9 Isomers Smiles
- CCCCCCCCCCCCC1(C2=C(C=CC(=C2)Br)C3=C1C=C(C=C3)Br)CCCCCCCCCCCC
2. Properties
- 2.1 Density
- 1.13
- 2.1 Melting point
- 50-55 °C(lit.)
- 2.1 Boiling point
- 180 °C0.15 mm Hg(lit.)
- 2.1 Refractive index
- 1.529
- 2.1 Flash Point
- >230 °F
- 2.1 Precise Quality
- 658.27500
- 2.1 PSA
- 0.00000
- 2.1 logP
- 14.10010
- 2.1 Appearance
- White to Yellow to Orange powder to crystal
- 2.2 Storage
- Ambient temperatures.
- 2.3 Chemical Properties
- light yellow powder 9 9-DIDODECYL-2 7-DIBROMOFLUORENE 97Supplier
- 2.4 StorageTemp
- Sealed in dry,Room Temperature
3. Use and Manufacturing
- 3.1 Methods of Manufacturing
- Dissolve fluorene (5.00 g, 30.08 mmol) in 40 mL of chloroform solution.A solution of Br2 (3.08 mL) dissolved in 15 mL of chloroform was added dropwise to the above solution and stirred at 0°C for 10 hours in the dark.Stop the reaction and pour the mixed solution into aqueous Na2S2O3 solution.Extract with dichloromethane (15 mL × 3), combine the organic layers with deionized water (25 mL × 3) and saturated brine (20 mL), dry the organic layer over anhydrous magnesium sulfate, and remove the solvent using a rotary evaporator.The crude product is recrystallized from absolute ethanol solution.A white solid of 2, 7-dibromo-fluorene (7.04 g, 72.2percent) was obtained;2, 7-Dibromo-fluorene (6.40 g, 19.75 mmol) and tetrabutylammonium bromide (0.10 g, 0.31 mmol) obtained from the previous reactionDissolve 1-bromododecane (10 mL, 41.65 mmol) in 60 mL of toluene and 25 mL of 50 wtpercent NaOH aqueous solution, and argon at 80 °C for 24 hours under reflux.Stop the reaction and extract the solution with ethyl acetate (25mL x 3). Combine the organic layers with deionized water (25mL x 3)After washing with saturated brine (30 mL), the organic layer was dried over anhydrous magnesium sulfate and the solvent was removed using a rotary evaporator.The crude product was separated by a chromatography column (petroleum ether:dichloromethane=4:1) to give 2, 7-dibromo-9, 9-didodecyl-fluoreneas a pale yellow solid (11.30 g, 86.6percent). );Finally, the resulting 2, 7-dibromo-9, 9-didodecyl-fluorene (2.00 g, 3.03 mmol) was reacted in the previous step.Dissolve in 60 mL of dichloromethane, add 10 mL of concentrated sulfuric acid, and cool to 0 °C.Ammonium cerium nitrate (4.98 g, 9.08 mmol) was added in portions to the above mixed solution and the reaction was stirred for 1 hour.Stop the reaction by adding 50 mL of deionized water and extract with dichloromethane (15 mL x 3).The organic phase was washed with deionized water (25 mL×3) and saturated brine (20 mL), respectively.Dry the organic layer by adding anhydrous magnesium sulfate, The solvent was removed using a rotary evaporator and the crude product was separated on a chromatography column (petroleum ether: dichloromethane = 4:1).The orange-yellow product 2, 7-dibromo-9, 9-didoceyl-1, 6-dinitrofluorene (1.7 g, 74.56percent) was obtained.
4. Safety and Handling
- 4.1 Safety Statements
- S22;S24/25
- 4.1 Hazard Declaration
- H315
- 4.1 RIDADR
- NONH for all modes of transport
- 4.1 Caution Statement
- P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362
- 4.1 WGK Germany
- 3
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Skin irritation, Category 2
Eye irritation, Category 2
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | Warning |
| Hazard statement(s) | H315 Causes skin irritation H319 Causes serious eye irritation |
| Precautionary statement(s) | |
| Prevention | P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. |
| Response | P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. |
| Storage | none |
| Disposal | none |
2.3 Other hazards which do not result in classification
none
6. Synthesis Route
286438-45-7Total: 4 Synthesis Route
8. Other Information
- 8.0 Usage
- It is an intermediate for polymeric light-emitting diodes.
9. Computational chemical data
- Molecular Weight: 660.65g/mol
- Molecular Formula: C37H56Br2
- Compound Is Canonicalized: True
- XLogP3-AA: 17.7
- Exact Mass: 660.27283
- Monoisotopic Mass: 658.27488
- Complexity: 550
- Rotatable Bond Count: 22
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 0
- Topological Polar Surface Area: 0
- Heavy Atom Count: 39
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADcfB8AAAAGAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGABQAAAGABAAAABrgCAGAAyAIAAAACAAiBCAAACAAAgAAQIiAAAAKgIICKAERCAIAAggAAIihcAgMAPggAAEAAQAAAEAAAgACAAAQAACAAAAA==
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