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Diethyl P-(Cyanomethyl)Phosphonate
CAS: 2537-48-6 | C6H12NO3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2537-48-6
Molecular Formula:
C6H12NO3P
Molecular Mass:
177.14 g/mol
Names and Synonyms:
Diethyl P-(Cyanomethyl)Phosphonate
Phosphonic acid, P-(cyanomethyl)-, diethyl ester
Phosphonic acid, (cyanomethyl)-, diethyl ester
Cyanomethanephosphonic acid, diethyl ester
Diethyl P-(cyanomethyl)phosphonate
(Diethylphosphono)acetonitrile
(Cyanomethyl)diethoxyphosphine oxide
2-(Diethylphosphonyl)acetonitrile
Diethyl (cyanomethyl)phosphonate
(Diethoxyphosphono)acetonitrile
O,O-Diethyl (cyanomethyl)phosphonate
(Diethoxyphosphinyl)acetonitrile
Diethyl cyanomethanephosphonate
NSC 407826
(Cyanomethyl)phosphonic acid diethyl ester
Diethyl cyanomethylphosphonoacetate
2-Diethoxyphosphorylacetonitrile
Identifiers:
SMILES:
CCOP(=O)(CC#N)OCC
InChI:
InChI=1S/C6H12NO3P/c1-3-9-11(8,6-5-7)10-4-2/h3-4,6H2,1-2H3
Key Properties
Boiling Point
127-131 °C @ Press: 3 Torr
CAS Common Chemistry
Density
1.13 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 | 177.14 g/mol | CAS Common Chemistry |
| 177.13999999999996 g/mol | RDKit | |
| 177.05547987399999 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1264 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 127-131 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCP(=O)(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12NO3P/c1-3-9-11(8,6-5-7)10-4-2/h3-4,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KWMBADTWRIGGGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl P-(cyanomethyl)phosphonate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 59.32000000000001 Ų | RDKit |
| LogP | 1.7760799999999999 | RDKit |
| Molar Refractivity | 41.33850000000001 | RDKit |
