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Molecule
Diethyl Phosphorochloridate
CAS: 814-49-3 · C4H10ClO3P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 814-49-3
- Molecular Formula
- C4H10ClO3P
- Molecular Mass
- 172.55 g/mol
Identifiers
CAS Registry Number
814-49-3
SMILES
CCOP(=O)(Cl)OCC
InChI Key
LGTLXDJOAJDFLR-UHFFFAOYSA-N
InChI
InChI=1S/C4H10ClO3P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3
Names and Synonyms
- Diethyl Phosphorochloridate Synonym
- Phosphorochloridic acid, diethyl ester Synonym
- Ethyl phosphorochloridate Synonym
- Diethyl chlorophosphate Synonym
- Ethyl phosphorochloridate (EtO)2ClPO Synonym
- Ethyl phosphorochloridate (Cl(EtO)2PO) Synonym
- Diethoxyphosphorus oxychloride Synonym
- Diethyl phosphorochloridate Synonym
- Diethylphosphoryl chloride Synonym
- O,O-Diethyl chlorophosphate Synonym
- O,O-Diethyl chlorophosphonate Synonym
- O,O-Diethyl phosphorochloridate Synonym
- O,O-Diethylphosphoryl chloride Synonym
- Diethyl phosphorochloride Synonym
- Chlorodiethoxyphosphine oxide Synonym
- Diethylphosphoric acid chloride Synonym
- Diethoxyphosphoryl chloride Synonym
- O,O-Diethyl chloridophosphate Synonym
- Diethyl chlorophosphonate Synonym
- Phosphoric acid chloride diethyl ester Synonym
- Chlorodiethylphosphate Synonym
- Phosphoric acid diethyl ester chloride Synonym
- Diethyl phosphoric chloride Synonym
- Diethyl phosphochloridate Synonym
- NSC 43770 Synonym
- 1-[Chloro(ethoxy)phosphoryl]oxyethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.55 g/mol | CAS Common Chemistry |
| 172.54799999999997 g/mol | RDKit | |
| 172.548 g/mol | RDKit | |
| 172.545 g/mol | chempirical lib | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.1915 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diethyl_phosphorochloridate | 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 |
| 2.4063 | RDKit | |
| Molar Refractivity | 36.7115 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 172.00560849 g/mol | RDKit |
| Boiling Point | 60 °C @ 2 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
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MW = 172.55 g/mol; density = 1.190 g/mL. Edit any field — others recompute live.
