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Diethyl Phosphorochloridate
CAS: 814-49-3 | C4H10ClO3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
814-49-3
Molecular Formula:
C4H10ClO3P
Molecular Mass:
172.55 g/mol
Names and Synonyms:
Diethyl Phosphorochloridate
Phosphorochloridic acid, diethyl ester
Ethyl phosphorochloridate
Diethyl chlorophosphate
Ethyl phosphorochloridate (EtO)2ClPO
Ethyl phosphorochloridate (Cl(EtO)2PO)
Diethoxyphosphorus oxychloride
Diethyl phosphorochloridate
Diethylphosphoryl chloride
O,O-Diethyl chlorophosphate
O,O-Diethyl chlorophosphonate
O,O-Diethyl phosphorochloridate
O,O-Diethylphosphoryl chloride
Diethyl phosphorochloride
Chlorodiethoxyphosphine oxide
Diethylphosphoric acid chloride
Diethoxyphosphoryl chloride
O,O-Diethyl chloridophosphate
Diethyl chlorophosphonate
Phosphoric acid chloride diethyl ester
Chlorodiethylphosphate
Phosphoric acid diethyl ester chloride
Diethyl phosphoric chloride
Diethyl phosphochloridate
NSC 43770
1-[Chloro(ethoxy)phosphoryl]oxyethane
Identifiers:
SMILES:
CCOP(=O)(Cl)OCC
InChI:
InChI=1S/C4H10ClO3P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3
Key Properties
Boiling Point
60 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
95-96 °C
CAS Common Chemistry
Density
1.19 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 | 172.55 g/mol | CAS Common Chemistry |
| 172.54799999999997 g/mol | RDKit | |
| 172.00560849 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.1915 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diethyl_phosphorochloridate | CAS Common Chemistry |
| Boiling Point | 60 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=P(Cl)(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H10ClO3P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LGTLXDJOAJDFLR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95-96 °C | CAS Common Chemistry |
| Name | Diethyl chlorophosphate | CAS Common Chemistry |
| Diethyl phosphorochloridate | CAS Common Chemistry | |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.4063000000000008 | RDKit |
| Molar Refractivity | 36.7115 | RDKit |
