2-methyl-8-({[(2-methylquinolin-8-yl)oxy](4-phenylphenoxy)alumanyl}oxy)quinoline

• ChemBase ID: 142497
• Molecular Formular: C32H25AlN2O3
• Molecular Mass: 512.534038
• Monoisotopic Mass: 512.1680563
• SMILES: Cc1ccc2cccc(c2n1)O[Al](Oc1ccc(cc1)c1ccccc1)Oc1cccc2c1nc(cc2)C
• Canonical SMILES: Cc1ccc2c(n1)c(ccc2)O[Al](Oc1cccc2c1nc(C)cc2)Oc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C12H10O.2C10H9NO.Al/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;/h1-9,13H;2*2-6,12H,1H3;/q;;;+3/p-3
• InChIKey: UFVXQDWNSAGPHN-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-({[(2-methylquinolin-8-yl)oxy](4-phenylphenoxy)alumanyl}oxy)quinoline
• IUPAC Traditional name: 2-methyl-8-({[(2-methylquinolin-8-yl)oxy](4-phenylphenoxy)alumanyl}oxy)quinoline
• Synonyms: BAlq; Bis(8-hydroxy-2-methylquinoline)-(4-phenylphenoxy)aluminum; 双(8-羟基-2-甲基喹啉)-(4-苯基苯氧基)铝

Database IDs

• CAS Number: 146162-54-1
• MDL Number: MFCD09752831
• PubChem SID: 162236726
• PubChem CID: 24941210

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 8.055035
• LogD (pH = 7.4): 8.074351
• Log P: 8.0746
• Molar Refractivity: 142.6353 cm^3
• Polarizability: 61.942814 Å^3
• Polar Surface Area: 53.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 207-214 °C
• Absorption Wavelength: λmax 259 nm
• Fluorescence: λem 334, 477 nm in THF

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 63-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H361d
• GHS Precautionary statements: P261-P281-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: 95%
• OLED Device Performance: ITO/CuPc/NPD/CBP:Firpic (6%)/BAlq3/LiF/Al1• Color: blue• Max. EQE: 4.5 %
• Empirical Formula (Hill Notation): C32H25AlN2O3

DETAILS

Sigma Aldrich - 704571

Application
Electron Transport Layer (ETL) material
Packaging
5 g in glass bottle