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2085-33-8 molecular structure
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8-{[bis(quinolin-8-yloxy)alumanyl]oxy}quinoline

ChemBase ID: 130033
Molecular Formular: C27H18AlN3O3
Molecular Mass: 459.431658
Monoisotopic Mass: 459.11635508
SMILES and InChIs

SMILES:
c1ccc2cccc(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)c2n1
Canonical SMILES:
c1ccc2c(n1)c(ccc2)O[Al](Oc1cccc2c1nccc2)Oc1cccc2c1nccc2
InChI:
InChI=1S/3C9H7NO.Al/c3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h3*1-6,11H;/q;;;+3/p-3
InChIKey:
TVIVIEFSHFOWTE-UHFFFAOYSA-K

Cite this record

CBID:130033 http://www.chembase.cn/molecule-130033.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-{[bis(quinolin-8-yloxy)alumanyl]oxy}quinoline
IUPAC Traditional name
8-{[bis(quinolin-8-yloxy)alumanyl]oxy}quinoline
Synonyms
Alq3
Aluminum oxinate
Aluminum 8-hydroxyquinolinate
Tris-(8-hydroxyquinolinato)aluminum
Tris-(8-hydroxyquinoline)aluminum
8-Hydroxyquinoline aluminum salt
Alq3, Aluminum 8-hydroxyquinolinatt
Aluminum oxinate,
Tris(8-hydroxyquinolinato)aluminium
8-羟基喹啉 铝盐
8-羟基喹啉铝
三(8-羟基喹啉)合铝
三(8-羟基喹啉)铝
CAS Number
2085-33-8
EC Number
218-227-0
MDL Number
MFCD00191693
PubChem SID
24868131
162224318
24866066
PubChem CID
16683111
Chemspider ID
21106485
Wikipedia Title
Tris(8-hydroxyquinolinato)aluminium

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.1310425  LogD (pH = 7.4) 6.138307 
Log P 6.1384  Molar Refractivity 122.2374 cm3
Polarizability 54.023342 Å3 Polar Surface Area 66.36 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
insol in water expand Show data source
Apperance
Yellow Powder expand Show data source
Melting Point
>300 °C expand Show data source
>300 °C(lit.) expand Show data source
411 °C (DSC) expand Show data source
Absorption Wavelength
λmax 259 nm expand Show data source
Fluorescence
λex 390 nm; λem 519 nm expand Show data source
Orbital energy
HOMO 5.8 eV expand Show data source
LUMO 3.1 eV expand Show data source
LUMO -3.3 eV expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% trace metals basis expand Show data source
99.995% trace metals basis expand Show data source
Grade
sublimed grade expand Show data source
Loss on Drying
0.5 wt. % loss on heating, 332°C (typical, TGA) expand Show data source
OLED Device Performance
ITO/m-MTDATA/NPD/TTPhPhB/Alq3/LiF/Al2• Color: blue• Max. Luminance: 9100 Cd/m2• Max. EQE: 2.5 %• Turn-On Voltage: 3.2 V expand Show data source
ITO/m-MTDATA/NPD/TTPhPhB/Alq3/LiF/Al4• Color: blue• Max. Luminance: 9100 Cd/m2• Max. EQE: 2.5 %• Turn-On Voltage: 3.2 V expand Show data source
ITO/MoO3/NPD/Alq3/BPhen/LiF/Al1• Color: green• Max. Luminance: 20000 Cd/m2• Max. EQE: 1.2 %• Turn-On Voltage: 2.8 V expand Show data source
ITO/MoO3/NPD/Alq3/BPhen/LiF/Al3• Color: green• Max. Luminance: 20000 Cd/m2• Max. EQE: 1.2 %• Turn-On Voltage: 2.8 V expand Show data source
ITO/NPD/CBP:Ir(ppy)3/BCP/Alq3/Mg:Al2• Color: green• Max. Luminance: 100000 Cd/m2• Max. EQE: 8 %• Turn-On Voltage: 4.3 V expand Show data source
ITO/NPD/CBP:Ir(ppy)3/BCP/Alq3/Mg:Al4• Color: green• Max. Luminance: 100000 Cd/m2• Max. EQE: 8 %• Turn-On Voltage: 4.3 V expand Show data source
ITO/NPD/TCTA/BCPO:Ir(piq)3 (7-8%)/BCP/Alq3/LiF/Al1• Color: red• Max. Luminance: 24529 Cd/m2• Max. EQE: 17 %• Turn-On Voltage: 2.7 V expand Show data source
ITO/NPD/TCTA/BCPO:Ir(piq)3 (7-8%)/BCP/Alq3/LiF/Al3• Color: red• Max. Luminance: 24529 Cd/m2• Max. EQE: 17 %• Turn-On Voltage: 2.7 V expand Show data source
ITO/NPD/TCTA/BCPO:Ir(ppy)3 (7-8%)/BCP/Alq3/LiF/Al1• Color: green• Max. Luminance: 207839 Cd/m2• Max. EQE: 21.6 %• Turn-On Voltage: 2.1 V expand Show data source
ITO/NPD/TCTA/BCPO:Ir(ppy)3 (7-8%)/BCP/Alq3/LiF/Al3• Color: green• Max. Luminance: 207839 Cd/m2• Max. EQE: 21.6 %• Turn-On Voltage: 2.1 V expand Show data source
Empirical Formula (Hill Notation)
C27H18AlN3O3 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 444561 external link
Application
Key green-light emitting and electron transport material for OLEDs.
Packaging
1, 5 g in glass bottle
Sigma Aldrich - 416282 external link
Application
Key green-light emitting and electron transport material for OLEDs.
Packaging
1, 5 g in glass bottle
Sigma Aldrich - 697737 external link
Application
Key green-light emitting and electron transport material for OLEDs.
Sublimed grade for organic electronic device applications.
General description
TGA/DSC Lot specific traces available upon request
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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