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Molecule
Aluminum Clofibrate
CAS: 24818-79-9 · C20H21AlCl2O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24818-79-9
- Molecular Formula
- C20H21AlCl2O7
- Molecular Mass
- 471.27 g/mol
Identifiers
CAS Registry Number
24818-79-9
SMILES
CC(C)(Oc1ccc(Cl)cc1)C(=O)[O-].CC(C)(Oc1ccc(Cl)cc1)C(=O)[O-].[Al+3].[OH-]
InChI Key
USWVMPGQVYZHCA-UHFFFAOYSA-K
InChI
InChI=1S/2C10H11ClO3.Al.H2O/c2*1-10(2,9(12)13)14-8-5-3-7(11)4-6-8;;/h2*3-6H,1-2H3,(H,12,13);;1H2/q;;+3;/p-3
Names and Synonyms
- Aluminum Clofibrate Synonym
- Aluminum, bis[2-(4-chlorophenoxy-κO)-2-methylpropanoato-κO]hydroxy- Synonym
- Aluminum, bis[2-(p-chlorophenoxy)-2-methylpropionato]hydroxy- Synonym
- Aluminum, bis[2-(4-chlorophenoxy)-2-methylpropanoato-O1,O2]hydroxy- Synonym
- Propanoic acid, 2-(4-chlorophenoxy)-2-methyl-, aluminum complex Synonym
- Bis[2-(4-chlorophenoxy-κO)-2-methylpropanoato-κO]hydroxyaluminum Synonym
- Alufibrate Synonym
- Alfibrate Synonym
- Atherolip Synonym
- Aluminum clofibrate Synonym
- Aluminium clofibrate Synonym
- Atherolipin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 471.27 g/mol | CAS Common Chemistry |
| 471.2690000000002 g/mol | RDKit | |
| 471.269 g/mol | RDKit | |
| 477.311 g/mol | chempirical lib | |
| Canonical SMILES | O=C1[O-][Al+3]2([OH-])([O-]C(=O)C(O2C3=CC=C(Cl)C=C3)(C)C)O(C4=CC=C(Cl)C=C4)C1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/2C10H11ClO3.Al.H2O/c2*1-10(2,9(12)13)14-8-5-3-7(11)4-6-8;;/h2*3-6H,1-2H3,(H,12,13);;1H2/q;;+3;/p-3 | CAS Common Chemistry |
| InChI Key | InChIKey=USWVMPGQVYZHCA-UHFFFAOYSA-K | CAS Common Chemistry |
| Name | Aluminum clofibrate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 128.72 Ų | RDKit |
| LogP | 1.9369999999999992 | RDKit |
| 1.937 | RDKit | |
| Molar Refractivity | 110.02180000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 470.04797200199994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 471.27 g/mol. Edit any field — others recompute live.
