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Dimethyl P-(2-Hydroxyethyl)Phosphonate
CAS: 54731-72-5 | C4H11O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54731-72-5
Molecular Formula:
C4H11O4P
Molecular Mass:
154.10 g/mol
Names and Synonyms:
Dimethyl P-(2-Hydroxyethyl)Phosphonate
Phosphonic acid, P-(2-hydroxyethyl)-, dimethyl ester
Phosphonic acid, (2-hydroxyethyl)-, dimethyl ester
Dimethyl P-(2-hydroxyethyl)phosphonate
Dimethyl (2-hydroxyethyl)phosphonate
Dimethyl (β-hydroxyethyl)phosphonate
(2-Hydroxyethyl)phosphonic acid dimethyl ester
Dimethyl 2-phosphonoethanol
2-Dimethoxyphosphorylethanol
Identifiers:
SMILES:
COP(=O)(CCO)OC
InChI:
InChI=1S/C4H11O4P/c1-7-9(6,8-2)4-3-5/h5H,3-4H2,1-2H3
Key Properties
Boiling Point
95-97 °C @ Press: 6 Torr
CAS Common Chemistry
Density
1.17 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.10 g/mol | CAS Common Chemistry |
| 154.10199999999998 g/mol | RDKit | |
| 154.039495462 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.1711 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 95-97 °C @ Press: 6 Torr | CAS Common Chemistry |
| Canonical SMILES | O=P(OC)(OC)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C4H11O4P/c1-7-9(6,8-2)4-3-5/h5H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TZPPDWDHNIMTDQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dimethyl P-(2-hydroxyethyl)phosphonate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| LogP | 0.46459999999999996 | RDKit |
| Molar Refractivity | 33.57729999999999 | RDKit |
