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Diethyl Cyanophosphonate
CAS: 2942-58-7 | C5H10NO3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2942-58-7
Molecular Formula:
C5H10NO3P
Molecular Mass:
163.11 g/mol
Names and Synonyms:
Diethyl Cyanophosphonate
Phosphorocyanidic acid, diethyl ester
Phosphonic acid, cyano-, diethyl ester
Ethyl phosphorocyanidate
Diethylphosphoryl cyanide
Diethyl phosphorocyanidate
Diethyl cyanophosphonate
DEPC
Diethoxyphosphoryl cyanide
Diethyl Cyanophosphate
Identifiers:
SMILES:
CCOP(=O)(C#N)OCC
InChI:
InChI=1S/C5H10NO3P/c1-3-8-10(7,5-6)9-4-2/h3-4H2,1-2H3
Key Properties
Boiling Point
90-91 °C @ Press: 11 Torr
CAS Common Chemistry
Density
1.09 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 | 163.11 g/mol | CAS Common Chemistry |
| 163.11299999999997 g/mol | RDKit | |
| 163.03982981 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0884 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 90-91 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CP(=O)(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H10NO3P/c1-3-8-10(7,5-6)9-4-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZWWWLCMDTZFSOO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl cyanophosphonate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 59.32000000000001 Ų | RDKit |
| LogP | 1.7335800000000001 | RDKit |
| Molar Refractivity | 36.471500000000006 | RDKit |
