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Molecule
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
Identifiers
CAS Registry Number
2942-58-7
SMILES
CCOP(=O)(C#N)OCC
InChI Key
ZWWWLCMDTZFSOO-UHFFFAOYSA-N
InChI
InChI=1S/C5H10NO3P/c1-3-8-10(7,5-6)9-4-2/h3-4H2,1-2H3
Names and Synonyms
- Diethyl Cyanophosphonate Synonym
- Phosphorocyanidic acid, diethyl ester Synonym
- Phosphonic acid, cyano-, diethyl ester Synonym
- Ethyl phosphorocyanidate Synonym
- Diethylphosphoryl cyanide Synonym
- Diethyl phosphorocyanidate Synonym
- Diethyl cyanophosphonate Synonym
- DEPC Synonym
- Diethoxyphosphoryl cyanide Synonym
- Diethyl Cyanophosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.11 g/mol | CAS Common Chemistry |
| 163.11299999999997 g/mol | RDKit | |
| 163.113 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0884 g/cm3 @ 20 °C | 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 |
| 59.32 Ų | RDKit | |
| 61.12 Ų | chempirical lib | |
| LogP | 1.7335800000000001 | RDKit |
| 1.7336 | RDKit | |
| Molar Refractivity | 36.471500000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 163.03982981 g/mol | RDKit |
| Boiling Point | 90-91 °C @ 11 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 = 163.11 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
