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Phosphonoacetic Acid
CAS: 4408-78-0 | C2H5O5P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4408-78-0
Molecular Formula:
C2H5O5P
Molecular Weight:
140.031 g/mol
Names and Synonyms:
Phosphonoacetic Acid
Acetic acid, 2-phosphono-
Acetic acid, phosphono-
2-Phosphonoacetic acid
Phosphonic acid, (carboxymethyl)-
Phosphonoacetic acid
Phosphonacetic acid
Fosfonet
NSC 18205
(Carboxymethyl)phosphonic acid
Fosfonoacetic acid
Identifiers:
SMILES:
O=C(O)CP(=O)(O)O
InChI:
InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 140.03 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)CP(=O)(O)O None | Legacy Database |
| cas-inchi | InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=XUYJLQHKOGNDPB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 143-146 °C None | Legacy Database |
| cas-name | Phosphonoacetic acid None | Legacy Database |
| LogP | -0.7513000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.031 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 139.98745989 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 94.83 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.546899999999994 | RDKit |
