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Molecule
Ammonium Ferric Citrate
CAS: 1185-57-5 · C6H11FeNO7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1185-57-5
- Molecular Formula
- C6H11FeNO7
- Molecular Mass
- 265.00 g/mol
Identifiers
CAS Registry Number
1185-57-5
SMILES
N.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Fe]
InChI Key
PLKYGPRDCKGEJH-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O7.Fe.H3N/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);;1H3
Names and Synonyms
- Ammonium Ferric Citrate Synonym
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, ammonium iron(3+) salt (1:?:?) Synonym
- Citric acid, ammonium iron(3+) salt Synonym
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, ammonium iron(3+) salt Synonym
- Ferric ammonium citrate Synonym
- Ammonium iron(III) citrate Synonym
- Ammonium ferric citrate Synonym
- FAC Synonym
- Iron(III) ammonium citrate Synonym
- E 381 Synonym
- FerriSeltz powder Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.00 g/mol | CAS Common Chemistry |
| 264.999 g/mol | RDKit | |
| 267.015 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ammonium_ferric_citrate | CAS Common Chemistry |
| Canonical SMILES | [Fe].O=C(O)CC(O)(C(=O)O)CC(=O)O.N | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O7.Fe.H3N/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);;1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PLKYGPRDCKGEJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ferric ammonium citrate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 167.12999999999997 Ų | RDKit |
| 167.13 Ų | RDKit | |
| LogP | -1.0890000000000009 | RDKit |
| -1.089 | RDKit | |
| Molar Refractivity | 42.11330000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 264.98848919200003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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 = 265.00 g/mol. Edit any field — others recompute live.
