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Molecule
Hydroxylammonium Oxalate
CAS: 4682-08-0 · C2H5NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4682-08-0
- Molecular Formula
- C2H5NO5
- Molecular Mass
- 123.06 g/mol
Identifiers
CAS Registry Number
4682-08-0
SMILES
NO.O=C(O)C(=O)O
InChI Key
LVWBCSKGNSTMNO-UHFFFAOYSA-N
InChI
InChI=1S/C2H2O4.H3NO/c3-1(4)2(5)6;1-2/h(H,3,4)(H,5,6);2H,1H2
Names and Synonyms
- Hydroxylammonium Oxalate Common Name
- Hydroxylamine, ethanedioate (2:1) Synonym
- Hydroxylamine, oxalate (2:1) Synonym
- Hydroxylamine, ethanedioate (2:1) (salt) Synonym
- Hydroxylammonium oxalate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.06 g/mol | CAS Common Chemistry |
| 123.06399999999998 g/mol | RDKit | |
| 123.064 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=O)O.ON | CAS Common Chemistry |
| InChI | InChI=1S/C2H2O4.H3NO/c3-1(4)2(5)6;1-2/h(H,3,4)(H,5,6);2H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LVWBCSKGNSTMNO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hydroxylammonium oxalate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 120.85000000000001 Ų | RDKit |
| 120.85 Ų | RDKit | |
| LogP | -1.5101 | RDKit |
| Molar Refractivity | 21.245500000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 123.01677226000001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 123.06 g/mol. Edit any field — others recompute live.
