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Molecule
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 Mass
- 94.97 g/mol
Identifiers
CAS Registry Number
14265-44-2
SMILES
O=P([O-])([O-])[O-]
InChI Key
NBIIXXVUZAFLBC-UHFFFAOYSA-K
InChI
InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
Names and Synonyms
- Phosphate Common Name
- Phosphate Synonym
- Orthophosphate Synonym
- Phosphate (PO43-) Synonym
- Orthophosphate (PO43-) Synonym
- Phosphate ion (PO43-) Synonym
- Phosphate(3-) Synonym
- Phosphate trianion Synonym
- Phosphate anion(3-) Synonym
- Phosphoric acid, ion(3-) Synonym
- Orthophosphate(3-) Synonym
- Phosphate ion(3-) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 94.97 g/mol | CAS Common Chemistry |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phosphate | CAS Common Chemistry |
| Canonical SMILES | O=P([O-])([O-])[O-] | CAS Common Chemistry |
| InChI | InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3 | CAS Common Chemistry |
| InChI Key | InChIKey=NBIIXXVUZAFLBC-UHFFFAOYSA-K | CAS Common Chemistry |
| Name | Phosphate | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 86.25 Ų | RDKit |
| LogP | -2.8246 | RDKit |
| Molar Refractivity | 7.6065 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | -3 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 94.95506584973002 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 = 94.97 g/mol. Edit any field — others recompute live.
