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Molecule
Iron(Iii) Citrate
CAS: 3522-50-7 · C6H8FeO7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3522-50-7
- Molecular Formula
- C6H8FeO7
- Molecular Mass
- 247.97 g/mol
Identifiers
CAS Registry Number
3522-50-7
SMILES
O=C(O)CC(O)(CC(=O)O)C(=O)O.[Fe]
InChI Key
HUTBITLDXCEAPZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O7.Fe/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);
Names and Synonyms
- Iron(Iii) Citrate Synonym
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, iron(3+) salt (1:1) Synonym
- Citric acid, iron(3+) salt (1:1) Synonym
- Ferric citrate Synonym
- Iron(III) citrate Synonym
- Fe(III)-citrate complex (1:1) Synonym
- Zerenex Synonym
- Fexeric Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.97 g/mol | CAS Common Chemistry |
| 247.968 g/mol | RDKit | |
| 249.984 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Iron(III)_citrate | CAS Common Chemistry |
| Canonical SMILES | [Fe].O=C(O)CC(O)(C(=O)O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O7.Fe/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12); | CAS Common Chemistry |
| InChI Key | InChIKey=HUTBITLDXCEAPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ferric citrate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 132.13 Ų | RDKit |
| LogP | -1.2509999999999994 | RDKit |
| -1.251 | RDKit | |
| Molar Refractivity | 37.09119999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 247.961940096 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
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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 = 247.97 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8FeO7.
