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Molecule
Phosphonic Acid, Diammonium Salt, Monohydrate
CAS: 51503-61-8 · H11N2O4P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51503-61-8
- Molecular Formula
- H11N2O4P
- Molecular Mass
- 134.07 g/mol
Identifiers
CAS Registry Number
51503-61-8
SMILES
N.N.O.O=[PH](O)O
InChI Key
VYXRTRQOZYOFCO-UHFFFAOYSA-N
InChI
InChI=1S/2H3N.H3O3P.H2O/c;;1-4(2)3;/h2*1H3;4H,(H2,1,2,3);1H2
Names and Synonyms
- Phosphonic Acid, Diammonium Salt, Monohydrate Systematic Name
- Phosphonic acid, diammonium salt, monohydrate Synonym
- Ammonium phosphite ((NH4)2HPO3.H2O) Synonym
- Dibasic ammonium phosphite monohydrate Synonym
- Ammonium phosphite, (NH4)2HPO3, hydrate Synonym
- Diammonium phosphonate monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.07 g/mol | CAS Common Chemistry |
| 134.072 g/mol | RDKit | |
| Canonical SMILES | O=P(O)O.O.N | CAS Common Chemistry |
| InChI | InChI=1S/2H3N.H3O3P.H2O/c;;1-4(2)3;/h2*1H3;4H,(H2,1,2,3);1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VYXRTRQOZYOFCO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phosphonic acid, diammonium salt, monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 159.02999999999997 Ų | RDKit |
| 159.03 Ų | RDKit | |
| LogP | -1.1400000000000003 | RDKit |
| -1.14 | RDKit | |
| Molar Refractivity | 27.097100000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 134.04564346200002 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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140
120
100
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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 = 134.07 g/mol. Edit any field — others recompute live.
