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Molecule
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 Mass
- 110.05 g/mol
Identifiers
CAS Registry Number
6779-09-5
SMILES
CCP(=O)(O)O
InChI Key
GATNOFPXSDHULC-UHFFFAOYSA-N
InChI
InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)
Names and Synonyms
- Ethylphosphonic Acid Synonym
- Phosphonic acid, P-ethyl- Synonym
- Phosphonic acid, ethyl- Synonym
- P-Ethylphosphonic acid Synonym
- Ethanephosphonic acid Synonym
- Ethylphosphonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.05 g/mol | CAS Common Chemistry |
| 110.04899999999998 g/mol | RDKit | |
| 110.049 g/mol | RDKit | |
| Canonical SMILES | O=P(O)(O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=GATNOFPXSDHULC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 236 °C (decomp) | CAS Common Chemistry |
| Name | Ethylphosphonic acid | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 0.18399999999999994 | RDKit |
| 0.184 | RDKit | |
| Molar Refractivity | 22.585099999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 110.013280714 g/mol | RDKit |
| Boiling Point | 330-340 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 110.05 g/mol. Edit any field — others recompute live.
