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Molecule
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
Identifiers
CAS Registry Number
14024-18-1
SMILES
CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.[Fe+3]
InChI Key
KAMWVXQBCBPBND-UHFFFAOYSA-N
InChI
InChI=1S/3C5H7O2.Fe/c3*1-4(6)3-5(2)7;/h3*3H,1-2H3;/q3*-1;+3
Names and Synonyms
- Tris(Acetylacetonato)Iron(Iii) Synonym
- Iron, tris(2,4-pentanedionato-κO2,κO4)-, (OC-6-11)- Synonym
- Iron, tris(2,4-pentanedionato)- Synonym
- Iron, tris(2,4-pentanedionato-O,O′)-, (OC-6-11)- Synonym
- Iron, tris(2,4-pentanedionato-κO,κO′)-, (OC-6-11)- Synonym
- (OC-6-11)-Tris(2,4-pentanedionato-κO2,κO4)iron Synonym
- Ferric acetylacetonate Synonym
- Iron(III) acetylacetonate Synonym
- Ferric tris(acetylacetonate) Synonym
- Iron tris(acetylacetonate) Synonym
- Tris(acetylacetonato)iron Synonym
- Iron acetylacetonate Synonym
- Iron triacetylacetonate Synonym
- Tris(2,4-pentanedionato)iron Synonym
- Iron tris(acetoacetonate) Synonym
- Tris(acetylacetone)iron Synonym
- (Acetylacetonato)iron(III) Synonym
- Iron(3+) acetylacetonate Synonym
- Ferric tris(acetoacetonate) Synonym
- Iron tris(2,4-pentanedionate) Synonym
- Acetope Fe(II) Synonym
- Nacem Iron Synonym
- NSC 43622 Synonym
- Iron(III) tris(2,4-pentanedionate) Synonym
- Nacem Ferric Iron Synonym
- Nacem Ferric Synonym
- Nasem Ferric Iron Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 353.17 g/mol | CAS Common Chemistry |
| 353.172 g/mol | RDKit | |
| 358.212 g/mol | chempirical lib | |
| 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 |
| 102.42 Ų | RDKit | |
| LogP | 1.1035700000000002 | RDKit |
| 1.1036 | RDKit | |
| Molar Refractivity | 76.98600000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 353.06875089199997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 353.17 g/mol; density = 1.360 g/mL. Edit any field — others recompute live.
