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Tris(Acetylacetonato)Iron(Iii)
CAS: 14024-18-1 | C15H21FeO6
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
14024-18-1
Molecular Formula:
C15H21FeO6
Molecular Mass:
353.17 g/mol
Names and Synonyms:
Tris(Acetylacetonato)Iron(Iii)
Iron, tris(2,4-pentanedionato-κO2,κO4)-, (OC-6-11)-
Iron, tris(2,4-pentanedionato)-
Iron, tris(2,4-pentanedionato-O,O′)-, (OC-6-11)-
Iron, tris(2,4-pentanedionato-κO,κO′)-, (OC-6-11)-
(OC-6-11)-Tris(2,4-pentanedionato-κO2,κO4)iron
Ferric acetylacetonate
Iron(III) acetylacetonate
Ferric tris(acetylacetonate)
Iron tris(acetylacetonate)
Tris(acetylacetonato)iron
Iron acetylacetonate
Iron triacetylacetonate
Tris(2,4-pentanedionato)iron
Iron tris(acetoacetonate)
Tris(acetylacetone)iron
(Acetylacetonato)iron(III)
Iron(3+) acetylacetonate
Ferric tris(acetoacetonate)
Iron tris(2,4-pentanedionate)
Acetope Fe(II)
Nacem Iron
NSC 43622
Iron(III) tris(2,4-pentanedionate)
Nacem Ferric Iron
Nacem Ferric
Nasem Ferric Iron
Identifiers:
SMILES:
CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.[Fe+3]
InChI:
InChI=1S/3C5H7O2.Fe/c3*1-4(6)3-5(2)7;/h3*3H,1-2H3;/q3*-1;+3
Key Properties
Melting Point
176-179 °C (decomp)
CAS Common Chemistry
Density
1.36 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 353.17 g/mol | CAS Common Chemistry |
| 353.172 g/mol | RDKit | |
| 353.06875089199997 g/mol | RDKit | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.360 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tris(acetylacetonato)iron(III) | CAS Common Chemistry |
| Canonical SMILES | O1=C([CH-]C(=O[Fe+3]123(O=C([CH-]C(=O2)C)C)O=C([CH-]C(=O3)C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/3C5H7O2.Fe/c3*1-4(6)3-5(2)7;/h3*3H,1-2H3;/q3*-1;+3 | CAS Common Chemistry |
| InChI Key | InChIKey=KAMWVXQBCBPBND-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 176-179 °C (decomp) | CAS Common Chemistry |
| Name | Iron(III) acetylacetonate | CAS Common Chemistry |
| Tris(acetylacetonato)iron(III) | CAS Common Chemistry | |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 102.41999999999999 Ų | RDKit |
| LogP | 1.1035700000000002 | RDKit |
| Molar Refractivity | 76.98600000000003 | RDKit |
