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Ethyl Phosphorodichloridate
CAS: 1498-51-7 | C2H5Cl2O2P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1498-51-7
Molecular Formula:
C2H5Cl2O2P
Molecular Mass:
162.94 g/mol
Names and Synonyms:
Ethyl Phosphorodichloridate
Phosphorodichloridic acid, ethyl ester
Ethyl phosphorodichloridate
Ethyl chlorophosphate, (EtO)Cl2PO
Ethylphosphoric acid dichloride
Dichloroethoxyphosphine oxide
Ethyl dichlorophosphinate
Ethyl dichlorophosphate
Ethyl phosphoryl dichloride
Ethoxyphosphoryl dichloride
NSC 87531
1-Dichlorophosphoryloxyethane
Identifiers:
SMILES:
CCOP(=O)(Cl)Cl
InChI:
InChI=1S/C2H5Cl2O2P/c1-2-6-7(3,4)5/h2H2,1H3
Key Properties
Boiling Point
96-104 °C @ Press: 0.2-0.8 Torr
CAS Common Chemistry
Melting Point
-42.5 °C
CAS Common Chemistry
Density
1.35 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 | 162.94 g/mol | CAS Common Chemistry |
| 161.94042139 g/mol | RDKit | |
| Density | 1.35 g/cm³ | CAS Common Chemistry |
| 1.35 g/cm3 @ Temp: 19 °C | CAS Common Chemistry | |
| Boiling Point | 96-104 °C @ Press: 0.2-0.8 Torr | CAS Common Chemistry |
| Canonical SMILES | O=P(Cl)(Cl)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C2H5Cl2O2P/c1-2-6-7(3,4)5/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YZBOZNXACBQJHI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -42.5 °C | CAS Common Chemistry |
| Name | Ethyl phosphorodichloridate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.608600000000001 | RDKit |
| Molar Refractivity | 30.938499999999994 | RDKit |
