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Molecule
Tris(8-Hydroxyquinolinato)Aluminium
CAS: 2085-33-8 · C27H18AlN3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2085-33-8
- Molecular Formula
- C27H18AlN3O3
- Molecular Mass
- 459.44 g/mol
Identifiers
CAS Registry Number
2085-33-8
SMILES
[Al+3].[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12
InChI Key
TVIVIEFSHFOWTE-UHFFFAOYSA-K
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
Names and Synonyms
- Tris(8-Hydroxyquinolinato)Aluminium Synonym
- Aluminum, tris(8-quinolinolato-κN1,κO8)- Synonym
- Aluminum, tris(8-quinolinolato)- Synonym
- Aluminum, tris(8-quinolinolato-N1,O8)- Synonym
- Tris(8-quinolinolato-κN1,κO8)aluminum Synonym
- Hydroxyquinoline aluminum Synonym
- Aluminum oxinate Synonym
- Tris(8-quinolinolato)aluminum Synonym
- Aluminum 8-hydroxyquinolinate Synonym
- Tri-8-quinolinolatoaluminum Synonym
- Tris(8-hydroxyquinolinato)aluminum Synonym
- Al 8Q Synonym
- 8-Hydroxyquinoline aluminum Synonym
- Aluminum, tris(8-hydroxyquinolinato)- Synonym
- Tris(8-quinolinol)aluminum Synonym
- Tris(8-hydroxyquinolinate)aluminum Synonym
- Tris(8-hydroxyquinolinol-N1,O8)aluminum Synonym
- Alq3 Synonym
- Aluminum tris(8-hydroxyquinolinate) Synonym
- Tris-(8-hydroxyquinoline)aluminum Synonym
- Tris(8-hydroxyquinolato)aluminum Synonym
- Tris(8-quinolinolato)aluminum(III) Synonym
- Aluminum tris(8-quinolinolate) Synonym
- Alq Synonym
- LT-E 401 Synonym
- Tris(8-hydroxychinolin)aluminum Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 459.44 g/mol | CAS Common Chemistry |
| 459.44100000000014 g/mol | RDKit | |
| 459.441 g/mol | RDKit | |
| 465.489 g/mol | chempirical lib | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.19 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tris(8-hydroxyquinolinato)aluminium | CAS Common Chemistry |
| Canonical SMILES | [O-]1C2=CC=CC=3C=CC=[N](C23)[Al+3]145([O-]C6=CC=CC=7C=CC=[N]4C67)[O-]C8=CC=CC=9C=CC=[N]5C89 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=TVIVIEFSHFOWTE-UHFFFAOYSA-K | CAS Common Chemistry |
| Melting Point | 413-415 °C (decomp) | CAS Common Chemistry |
| Name | Tris-(8-hydroxyquinoline)aluminum | CAS Common Chemistry |
| Tris(8-hydroxyquinolinato)aluminium | CAS Common Chemistry | |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 107.85000000000001 Ų | RDKit |
| 107.85 Ų | RDKit | |
| LogP | 3.544400000000002 | RDKit |
| 3.5444 | RDKit | |
| Molar Refractivity | 129.321 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 459.11635506600004 g/mol | RDKit |
| Boiling Point | 21 °C @ 0.16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 459.44 g/mol; density = 1.190 g/mL. Edit any field — others recompute live.
