9,9-Dioctyl-2,7-dibromofluorene
- Iupac Name：2,7-dibromo-9,9-dioctylfluorene
- CAS No.: 198964-46-4
- Molecular Weight：548.44
- Modify Date.: 2022-11-05 06:06
- Introduction: Intermediate of polymer light-emitting diodes.
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1. Names and Identifiers
- 1.1 Name
- 9,9-Dioctyl-2,7-dibromofluorene
- 1.2 Synonyms
9 9-DIOCTYL-2 7-DIBROMOFLUORENE 96 9,9-DioCLyl-2,7-DibroMofluorene 9,9-Dioctyl-2,7-dibromofluorene 9,9-Dioctyl-2,7-dibroMoflurene 9,9-Dioctyl-2,7-diformylfluorne 9H-Fluorene, 2,7-dibroMo-9,9-dioctyl- 9H-Fluorene, 2,7-dibroMo-9,9-dioctyl-2,7-DibroMo-9,9-bis(n-octyl)fluorene
- 1.3 CAS No.
- 198964-46-4
- 1.4 CID
- 5215321
- 1.5 EINECS(EC#)
- 1312995-182-4
- 1.6 Molecular Formula
- C29H40Br2 (isomer)
- 1.7 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
- 1.8 InChkey
- CYKLQIOPIMZZBZ-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CCCCCCCCC1(C2=C(C=CC(=C2)Br)C3=C1C=C(C=C3)Br)CCCCCCCC
- 1.10 Isomers Smiles
- CCCCCCCCC1(C2=C(C=CC(=C2)Br)C3=C1C=C(C=C3)Br)CCCCCCCC
2. Properties
- 2.1 Density
- 1.212
- 2.1 Melting point
- 59-63 oC
- 2.1 Boiling point
- 567.2°C at 760 mmHg
- 2.1 Refractive index
- 1.546
- 2.1 Flash Point
- 341.4°C
- 2.1 Precise Quality
- 546.15000
- 2.1 PSA
- 0.00000
- 2.1 logP
- 10.97930
- 2.1 Λmax
- 280nm(CH2Cl2)(lit.)
- 2.2 Appearance
- solid
- 2.3 Chemical Properties
- White solid 9,9-Dioctyl-2,7-dibromofluoreneSupplier
3. Safety and Handling
- 3.1 Risk Statements
- 36/37/38
- 3.1 Safety Statements
- S22;S24/25
- 3.1 WGK Germany
- 2
- 3.1 Safety
-
Safety Statements: 22-24/25
S22:Do not breathe dust.
S24/25:Avoid contact with skin and eyes.
WGK Germany: 2
- 3.2 Specification
-
9,9-Dioctyl-2,7-dibromofluorene , its cas register number is 198964-46-4. It also can be called 2,7-dibromo-9,9-dioctyl-9H-fluorene .It is a solid.
4. 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
198964-46-4Total: 1 Synthesis Route
-
|
 |
|
Literatures:
Ego, Christophe; Marsitzky, Dirk; Becker, Stefan; Zhang, Jingying; Grimsdale, Andrew C.; Muellen, Klaus; MacKenzie, J. Devin; Silva, Carlos; Friend, Richard H. Journal of the American Chemical Society, 2003 , vol. 125, # 2 p. 437 - 443
Yield: ~23%
|
7. Other Information
- 7.0 Chemical Properties
- White solid
8. Computational chemical data
- Molecular Weight: 548.44g/mol
- Molecular Formula: C29H40Br2
- Compound Is Canonicalized: True
- XLogP3-AA: 13.4
- Exact Mass: 548.14763
- Monoisotopic Mass: 546.14968
- Complexity: 445
- Rotatable Bond Count: 14
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 0
- Topological Polar Surface Area: 0
- Heavy Atom Count: 31
- 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: AAADcfB4AAAAGAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGABQAAAGABAAAABrgCAGAAyAIAAAACAAiBCAAACAAAgAAQIiAAAAKgIICKAERCAIAAggAAIihcAgMAPggAAEAAQAAAEAAAgACAAAQAACAAAAA==
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