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Molecule
Dipotassium Hydrogen Phosphate Trihydrate
CAS: 16788-57-1 · H9K2O7P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16788-57-1
- Molecular Formula
- H9K2O7P
- Molecular Mass
- 230.23 g/mol
Identifiers
CAS Registry Number
16788-57-1
SMILES
O.O.O.O=P(O)(O)O.[K].[K]
InChI Key
KAVZEOQRVQPRQV-UHFFFAOYSA-N
InChI
InChI=1S/2K.H3O4P.3H2O/c;;1-5(2,3)4;;;/h;;(H3,1,2,3,4);3*1H2
Names and Synonyms
- Dipotassium Hydrogen Phosphate Trihydrate Common Name
- Phosphoric acid, dipotassium salt, trihydrate Synonym
- Dipotassium hydrogen phosphate (K2HPO4) trihydrate Synonym
- Dipotassium monophosphate trihydrate Synonym
- Dipotassium hydrogen phosphate trihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.23 g/mol | CAS Common Chemistry |
| 230.235 g/mol | RDKit | |
| 232.251 g/mol | chempirical lib | |
| Canonical SMILES | [K].O=P(O)(O)O.O | CAS Common Chemistry |
| InChI | InChI=1S/2K.H3O4P.3H2O/c;;1-5(2,3)4;;;/h;;(H3,1,2,3,4);3*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KAVZEOQRVQPRQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53 °C | CAS Common Chemistry |
| Name | Dipotassium hydrogen phosphate trihydrate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 172.25999999999996 Ų | RDKit |
| 172.26 Ų | RDKit | |
| LogP | -4.1643 | RDKit |
| Molar Refractivity | 36.612300000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 229.936002618 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 = 230.23 g/mol. Edit any field — others recompute live.
