3D Mol Similar

Rubrene

Iupac Name：5,6,11,12-tetraphenyltetracene

CAS No.: 517-51-1

Molecular Weight：532.686

Modify Date.: 2022-11-10 22:41

Introduction: red crystalline powder View more+

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1. Names and Identifiers

1.1 Name: Rubrene
1.2 Synonyms: 5,6,11,12-TETRAPHENYLNAPHTHACENE 5,6,11,12-Tetraphenylnaphthacene (refined product of T0561) 5,6,11,12-Tetraphenylnaphthacene [This reagent can be used without further purification for display device research 5,6,11,12-Tetraphenylnaphthacene [This reagent can be used without further purification for display device research, etc.] 5,6,11,12-Tetraphenyltetracene Naphthacene, 5,6,11,12-tetraphenyl- NSC 16080 NSC 614322 Rubren Rubrene Rubrene (purified by sublimation) Rubrene,5,6,11,12-Tetraphenylnaphthacene

1.3 CAS No.: 517-51-1

1.4 CID: 68203

1.5 EINECS(EC#): 208-242-0

1.6 Molecular Formula: C42H28 (isomer)

1.7 Inchi: InChI=1S/C42H28/c1-5-17-29(18-6-1)37-33-25-13-14-26-34(33)39(31-21-9-3-10-22-31)42-40(32-23-11-4-12-24-32)36-28-16-15-27-35(36)38(41(37)42)30-19-7-2-8-20-30/h1-28H

1.8 InChkey: YYMBJDOZVAITBP-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC=C(C=C1)C2=C3C=CC=CC3=C(C4=C(C5=CC=CC=C5C(=C24)C6=CC=CC=C6)C7=CC=CC=C7)C8=CC=CC=C8

1.10 Isomers Smiles: C1=CC=C(C=C1)C2=C3C=CC=CC3=C(C4=C(C5=CC=CC=C5C(=C24)C6=CC=CC=C6)C7=CC=CC=C7)C8=CC=CC=C8

2. Properties

2.1 Density: 1.176

2.1 Melting point: >315℃

2.1 Boiling point: 649 °C at 760 mmHg

2.1 Refractive index: 1.716

2.1 Flash Point: 351.6 °C

2.1 Precise Quality: 532.21900

2.1 PSA: 0.00000

2.1 logP: 11.81420

2.1 Appearance: red crystalline powder

2.2 Storage: Air Sensitive. Store under Nitrogen. Ambient temperatures.

2.3 Chemical Properties: red crystalline powder

2.4 Color/Form: Red

2.5 Water Solubility: Insoluble

2.6 Stability: Stable under normal temperatures and pressures.

2.7 StorageTemp: Store in a cool, dry place. Store in a tightly closed container.

3. Use and Manufacturing

3.1 Purification Methods: It has also been recrystallised from *benzene under red light because it is chemiluminescent and light sensitive. [Beilstein 5 IV 2968.] RubreneSupplier

4. Safety and Handling

4.1 Safety Statements: S22;S24/25

4.1 WGK Germany: 3

4.1 Safety: Safety Statements: 22-24/25
S22:Do not breathe dust.
S24/25:Avoid contact with skin and eyes.
WGK Germany: 3
F: 10-23

4.2 Specification: Rubrene (CAS NO.517-51-1) is also named as 5,6,11,12-Tetraphenylnaphthacene;rubrene ; 5,6,11,12-tetraphenyl-naphthacen ; 5,6,11,12-tetraphenyl-naphthacene,(rubrene) ; 5,6,11,12-Tetraphenyltetracene ; Naphthacene, 5,6,11,12-tetraphenyl- ; naphthacene,5,6,11,12-tetraphenyl- and so on. It is a red crystalline powder.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

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 H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
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. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. NMR Spectrum

Mass spectrum (electron ionization)

7. Synthesis Route

517-51-1Total: 19 Synthesis Route

850-65-7

517-51-1 105 Suppliers

Literatures:
Robin Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1929 , vol. 189, p. 339
Yield: null

849-01-4

517-51-1 105 Suppliers

Literatures:
Moureu; Dufraisse; Drisch Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1930 , vol. 190, p. 548
Yield: null

886-65-7 18 Suppliers

3029-19-4 53 Suppliers

517-51-1 105 Suppliers

Literatures:
Chattopadhyay, S. K.; Kumar, C. V.; Das, P. K. Journal of Physical Chemistry, 1985 , vol. 89, # 4 p. 670 - 673
Yield: null

View all

8. Precursor and Product

precursor:

849-01-4

56024-62-5

63450-98-6

32287-37-9

65869-87-6

98480-37-6

850-65-7

127257-80-1

10026-13-8

71-43-2

5471-63-6

882656-83-9

2115-19-7

886-65-7

127257-79-8

2115-13-1

1522-13-0

64-19-7

3923-52-2

861095-05-8

View all

product :

32287-37-9

115-86-6

1159-86-0

9. Other Information

9.0 Usage: Rubrene is an organic semiconductor used in organic light-emitting diodes (OLEDs) and organic field-effect transistors. It is used as a sensitizer in chemoluminesence. It is also used to prepare single crystal transistors. It acts as a reagent for chemiluminescence research and for transition metal complex ligation. Further, it is used as a p-type organic semiconductor.

10. Computational chemical data

Molecular Weight: 532.686g/mol
Molecular Formula: C₄₂H₂₈
Compound Is Canonicalized: True
XLogP3-AA: 12.2
Exact Mass: 532.219100893
Monoisotopic Mass: 532.219100893
Complexity: 696
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 0
Topological Polar Surface Area: 0
Heavy Atom Count: 42
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: AAADceB8AAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGDAAAAAADBVAAAGAAAAAAADACAGAAwAMAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOwAACAAAQAACAAAQAACAAAAAAAAAAAA==