8-{[bis(quinolin-8-yloxy)alumanyl]oxy}quinoline

• ChemBase ID: 130033
• Molecular Formular: C27H18AlN3O3
• Molecular Mass: 459.431658
• Monoisotopic Mass: 459.11635508
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• 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

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.1310425
• LogD (pH = 7.4): 6.138307
• Log P: 6.1384
• Molar Refractivity: 122.2374 cm^3
• Polarizability: 54.023342 Å^3
• Polar Surface Area: 66.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: insol in water
• Apperance: Yellow Powder
• Melting Point: >300 °C; >300 °C(lit.); 411 °C (DSC)
• Absorption Wavelength: λmax 259 nm
• Fluorescence: λex 390 nm; λem 519 nm
• Orbital energy: HOMO 5.8 eV; LUMO 3.1 eV; LUMO -3.3 eV

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98% trace metals basis; 99.995% trace metals basis
• Grade: sublimed grade
• Loss on Drying: 0.5 wt. % loss on heating, 332°C (typical, TGA)
• 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; 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; ITO/MoO3/NPD/Alq3/BPhen/LiF/Al1• Color: green• Max. Luminance: 20000 Cd/m2• Max. EQE: 1.2 %• Turn-On Voltage: 2.8 V; ITO/MoO3/NPD/Alq3/BPhen/LiF/Al3• Color: green• Max. Luminance: 20000 Cd/m2• Max. EQE: 1.2 %• Turn-On Voltage: 2.8 V; 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; 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; 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; 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; 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; 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
• Empirical Formula (Hill Notation): C27H18AlN3O3

DETAILS

Sigma Aldrich - 444561

Application
Key green-light emitting and electron transport material for OLEDs.
Packaging
1, 5 g in glass bottle

Sigma Aldrich - 416282

Application
Key green-light emitting and electron transport material for OLEDs.
Packaging
1, 5 g in glass bottle

Sigma Aldrich - 697737

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