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Ethylphosphonic Acid
CAS: 6779-09-5 | C2H7O3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6779-09-5
Molecular Formula:
C2H7O3P
Molecular Weight:
110.04899999999998 g/mol
Names and Synonyms:
Ethylphosphonic Acid
Phosphonic acid, P-ethyl-
Phosphonic acid, ethyl-
P-Ethylphosphonic acid
Ethanephosphonic acid
Ethylphosphonic acid
Identifiers:
SMILES:
CCP(=O)(O)O
InChI:
InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)
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
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 57.53 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.18399999999999994 | RDKit |
| molecular_mass | 110.05 g/mol | Legacy Database |
| cas-boiling-point | 330-340 °C @ Press: 8 Torr None | Legacy Database |
| cas-canonical-smile | O=P(O)(O)CC None | Legacy Database |
| cas-inchi | InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5) None | Legacy Database |
| cas-inchi-key | InChIKey=GATNOFPXSDHULC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 236 °C (decomp) None | Legacy Database |
| cas-name | Ethylphosphonic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.585099999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 110.04899999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 110.013280714 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 | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
