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Ethanedioic Acid, Ammonium Iron(3+) Salt, Hydrate (3:3:1:3)
CAS: 13268-42-3 | C2H7FeNO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13268-42-3
Molecular Formula:
C2H7FeNO5
Molecular Mass:
180.92 g/mol
Names and Synonyms:
Ethanedioic Acid, Ammonium Iron(3+) Salt, Hydrate (3:3:1:3)
Ethanedioic acid, ammonium iron(3+) salt, hydrate (3:3:1:3)
Oxalic acid, ammonium iron(3+) salt (3:3:1), trihydrate
Ethanedioic acid, ammonium iron(3+) salt (3:3:1), trihydrate
Ammonium iron oxalate, (NH4)3Fe(C2O4)3, trihydrate
Iron ammonium oxalate, (NH4)3Fe(C2O4)3, trihydrate
Identifiers:
SMILES:
N.O.O=C(O)C(=O)O.[Fe]
InChI:
InChI=1S/C2H2O4.Fe.H3N.H2O/c3-1(4)2(5)6;;;/h(H,3,4)(H,5,6);;1H3;1H2
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 | 180.92 g/mol | CAS Common Chemistry |
| 180.92499999999995 g/mol | RDKit | |
| 180.967359824 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 23.9075 | RDKit |
