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Molecule
Sodium Dihydrogen Phosphate Monohydrate
CAS: 10049-21-5 · H5NaO5P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10049-21-5
- Molecular Formula
- H5NaO5P
- Molecular Mass
- 139.00 g/mol
Identifiers
CAS Registry Number
10049-21-5
SMILES
O.O=P(O)(O)O.[Na]
InChI Key
AXCRQNJHVGYJII-UHFFFAOYSA-N
InChI
InChI=1S/Na.H3O4P.H2O/c;1-5(2,3)4;/h;(H3,1,2,3,4);1H2
Names and Synonyms
- Sodium Dihydrogen Phosphate Monohydrate Synonym
- Phosphoric acid, monosodium salt, monohydrate Synonym
- Monosodium phosphate monohydrate Synonym
- Sodium dihydrogen phosphate monohydrate Synonym
- Monobasic sodium phosphate monohydrate Synonym
- Sodium phosphate monobasic monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.00 g/mol | CAS Common Chemistry |
| 138.99899999999997 g/mol | RDKit | |
| 138.999 g/mol | RDKit | |
| 140.007 g/mol | chempirical lib | |
| Density | 1.82 g/cm³ | CAS Common Chemistry |
| 1.82 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | [Na].O=P(O)(O)O.O | CAS Common Chemistry |
| InChI | InChI=1S/Na.H3O4P.H2O/c;1-5(2,3)4;/h;(H3,1,2,3,4);1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AXCRQNJHVGYJII-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium dihydrogen phosphate monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 109.26 Ų | RDKit |
| 100.58 Ų | chempirical lib | |
| LogP | -2.1341 | RDKit |
| Molar Refractivity | 23.630699999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 138.97722917 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 139.00 g/mol; density = 1.820 g/mL. Edit any field — others recompute live.
