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Molecule
Ethanedioic Acid, Ammonium Iron(3+) Salt, Hydrate (3:3:1:3)
CAS: 13268-42-3 · C2H7FeNO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13268-42-3
- Molecular Formula
- C2H7FeNO5
- Molecular Mass
- 180.92499999999995 g/mol
Identifiers
CAS Registry Number
13268-42-3
SMILES
N.O.O=C(O)C(=O)O.[Fe]
InChI Key
QAQUWGMIRXTLLZ-UHFFFAOYSA-N
InChI
InChI=1S/C2H2O4.Fe.H3N.H2O/c3-1(4)2(5)6;;;/h(H,3,4)(H,5,6);;1H3;1H2
Names and Synonyms
- Ethanedioic Acid, Ammonium Iron(3+) Salt, Hydrate (3:3:1:3) Synonym
- Ethanedioic acid, ammonium iron(3+) salt, hydrate (3:3:1:3) Synonym
- Oxalic acid, ammonium iron(3+) salt (3:3:1), trihydrate Synonym
- Ethanedioic acid, ammonium iron(3+) salt (3:3:1), trihydrate Synonym
- Ammonium iron oxalate, (NH4)3Fe(C2O4)3, trihydrate Synonym
- Iron ammonium oxalate, (NH4)3Fe(C2O4)3, trihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | [Fe].O=C(O)C(=O)O.O.N | CAS Common Chemistry |
| InChI | InChI=1S/C2H2O4.Fe.H3N.H2O/c3-1(4)2(5)6;;;/h(H,3,4)(H,5,6);;1H3;1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QAQUWGMIRXTLLZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethanedioic acid, ammonium iron(3+) salt, hydrate (3:3:1:3) | CAS Common Chemistry |
| Molecular Mass | 180.92499999999995 g/mol | RDKit |
| 180.967359824 g/mol | RDKit | |
| 180.925 g/mol | RDKit | |
| 182.941 g/mol | chempirical lib | |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 141.1 Ų | RDKit |
| LogP | -1.5096000000000003 | RDKit |
| -1.5096 | RDKit | |
| Molar Refractivity | 23.9075 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 180.92 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 180.92 g/mol. Edit any field — others recompute live.
