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Phosphonic Acid, Diammonium Salt, Monohydrate
CAS: 51503-61-8 | H11N2O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51503-61-8
Molecular Formula:
H11N2O4P
Molecular Weight:
134.072 g/mol
Names and Synonyms:
Phosphonic Acid, Diammonium Salt, Monohydrate
Diammonium phosphonate monohydrate
Ammonium phosphite, (NH4)2HPO3, hydrate
Dibasic ammonium phosphite monohydrate
Ammonium phosphite ((NH4)2HPO3.H2O)
Phosphonic acid, diammonium salt, monohydrate
Identifiers:
SMILES:
N.N.O.O=[PH](O)O
InChI:
InChI=1S/2H3N.H3O3P.H2O/c;;1-4(2)3;/h2*1H3;4H,(H2,1,2,3);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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.072 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.04564346200002 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 159.02999999999997 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.1400000000000003 | RDKit |
| molecular_mass | 134.07 g/mol | Legacy Database |
| cas-canonical-smile | O=P(O)O.O.N None | Legacy Database |
| cas-inchi | InChI=1S/2H3N.H3O3P.H2O/c;;1-4(2)3;/h2*1H3;4H,(H2,1,2,3);1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=VYXRTRQOZYOFCO-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Phosphonic acid, diammonium salt, monohydrate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.097100000000005 | RDKit |
