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Lithium Dihydrogen Phosphate
CAS: 13453-80-0 | H3LiO4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13453-80-0
Molecular Formula:
H3LiO4P
Molecular Weight:
104.93499999999999 g/mol
Names and Synonyms:
Lithium Dihydrogen Phosphate
Phosphoric acid, lithium salt (1:1)
Phosphoric acid, monolithium salt
Lithium phosphate (LiH2PO4)
Lithium dihydrogen orthophosphate
Lithium dihydrogen phosphate
Dihydrogen lithium phosphate (H2LiPO4)
Monolithium phosphate
Lithium dihydrophosphate
Lithium phosphate (Li(PO4))
Identifiers:
SMILES:
O=P(O)(O)O.[Li]
InChI:
InChI=1S/Li.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)
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 | 104.93499999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 104.99289975600001 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 3 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 | 77.76 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.3094000000000001 | RDKit |
| molecular_mass | 104.94 g/mol | Legacy Database |
| cas-canonical-smile | [Li].O=P(O)(O)O None | Legacy Database |
| cas-inchi | InChI=1S/Li.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4) None | Legacy Database |
| cas-inchi-key | InChIKey=OQPHEVHDBFEJRQ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Lithium dihydrogen phosphate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.0169 | RDKit |
