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Phosphate
CAS: 14265-44-2 | O4P-3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14265-44-2
Molecular Formula:
O4P-3
Molecular Weight:
94.97 g/mol
Names and Synonyms:
Phosphate
Common Name
Phosphate ion(3-)
Synonym
Orthophosphate(3-)
Synonym
Phosphoric acid, ion(3-)
Synonym
Phosphate anion(3-)
Synonym
Phosphate trianion
Synonym
Phosphate(3-)
Synonym
Phosphate ion (PO43-)
Synonym
Orthophosphate (PO43-)
Synonym
Phosphate (PO43-)
Synonym
Orthophosphate
Synonym
Phosphate
Synonym
Identifiers:
SMILES:
O=P([O-])([O-])[O-]
InChI:
InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
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 | 94.97 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 94.95506584973002 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 86.25 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -2.8246 | RDKit |
| molecular_mass | 94.97 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Phosphate None | Legacy Database |
| cas-canonical-smile | O=P([O-])([O-])[O-] None | Legacy Database |
| cas-inchi | InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3 None | Legacy Database |
| cas-inchi-key | InChIKey=NBIIXXVUZAFLBC-UHFFFAOYSA-K None | Legacy Database |
| cas-name | Phosphate None | Legacy Database |
| wikipedia-name | Phosphate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 7.6065 | RDKit |