Back to Search
Molecule
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
Identifiers
CAS Registry Number
54731-72-5
SMILES
COP(=O)(CCO)OC
InChI Key
TZPPDWDHNIMTDQ-UHFFFAOYSA-N
InChI
InChI=1S/C4H11O4P/c1-7-9(6,8-2)4-3-5/h5H,3-4H2,1-2H3
Names and Synonyms
- Dimethyl P-(2-Hydroxyethyl)Phosphonate Common Name
- Phosphonic acid, P-(2-hydroxyethyl)-, dimethyl ester Synonym
- Phosphonic acid, (2-hydroxyethyl)-, dimethyl ester Synonym
- Dimethyl P-(2-hydroxyethyl)phosphonate Synonym
- Dimethyl (2-hydroxyethyl)phosphonate Synonym
- Dimethyl (β-hydroxyethyl)phosphonate Synonym
- (2-Hydroxyethyl)phosphonic acid dimethyl ester Synonym
- Dimethyl 2-phosphonoethanol Synonym
- 2-Dimethoxyphosphorylethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.10 g/mol | CAS Common Chemistry |
| 154.10199999999998 g/mol | RDKit | |
| 154.102 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.1711 g/cm3 @ 20 °C | 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 |
| 55.76 Ų | RDKit | |
| LogP | 0.46459999999999996 | RDKit |
| 0.4646 | RDKit | |
| Molar Refractivity | 33.57729999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 154.039495462 g/mol | RDKit |
| Boiling Point | 95-97 °C @ 6 Torr | CAS Common Chemistry |
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
Convert
Quick conversion
MW = 154.10 g/mol; density = 1.170 g/mL. Edit any field — others recompute live.
