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Trisodium Phosphonoformate Hexahydrate
CAS: 34156-56-4 | CH15Na3O11P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34156-56-4
Molecular Formula:
CH15Na3O11P
Molecular Mass:
303.06 g/mol
Names and Synonyms:
Trisodium Phosphonoformate Hexahydrate
Phosphinecarboxylic acid, 1,1-dihydroxy-, 1-oxide, sodium salt, hydrate (1:3:6)
Phosphinecarboxylic acid, dihydroxy-, oxide, trisodium salt, hexahydrate
Formic acid, phosphono-, trisodium salt, hexahydrate
Trisodium phosphonoformate hexahydrate
Identifiers:
SMILES:
O.O.O.O.O.O.O=C(O)P(=O)(O)O.[Na].[Na].[Na]
InChI:
InChI=1S/CH3O5P.3Na.6H2O/c2-1(3)7(4,5)6;;;;;;;;;/h(H,2,3)(H2,4,5,6);;;;6*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 | 303.06 g/mol | CAS Common Chemistry |
| 303.064 g/mol | RDKit | |
| 303.00450577000004 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)P(=O)(O)O.O | CAS Common Chemistry |
| InChI | InChI=1S/CH3O5P.3Na.6H2O/c2-1(3)7(4,5)6;;;;;;;;;/h(H,2,3)(H2,4,5,6);;;;6*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PBXQQBWBUCTCPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Trisodium phosphonoformate hexahydrate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 283.83 Ų | RDKit |
| LogP | -6.2484999999999955 | RDKit |
| Molar Refractivity | 59.013700000000036 | RDKit |
