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Molecule
Diethyl P-(Cyanomethyl)Phosphonate
CAS: 2537-48-6 · C6H12NO3P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2537-48-6
- Molecular Formula
- C6H12NO3P
- Molecular Mass
- 177.14 g/mol
Identifiers
CAS Registry Number
2537-48-6
SMILES
CCOP(=O)(CC#N)OCC
InChI Key
KWMBADTWRIGGGG-UHFFFAOYSA-N
InChI
InChI=1S/C6H12NO3P/c1-3-9-11(8,6-5-7)10-4-2/h3-4,6H2,1-2H3
Names and Synonyms
- Diethyl P-(Cyanomethyl)Phosphonate Synonym
- Phosphonic acid, P-(cyanomethyl)-, diethyl ester Synonym
- Phosphonic acid, (cyanomethyl)-, diethyl ester Synonym
- Cyanomethanephosphonic acid, diethyl ester Synonym
- Diethyl P-(cyanomethyl)phosphonate Synonym
- (Diethylphosphono)acetonitrile Synonym
- (Cyanomethyl)diethoxyphosphine oxide Synonym
- 2-(Diethylphosphonyl)acetonitrile Synonym
- Diethyl (cyanomethyl)phosphonate Synonym
- (Diethoxyphosphono)acetonitrile Synonym
- O,O-Diethyl (cyanomethyl)phosphonate Synonym
- (Diethoxyphosphinyl)acetonitrile Synonym
- Diethyl cyanomethanephosphonate Synonym
- NSC 407826 Synonym
- (Cyanomethyl)phosphonic acid diethyl ester Synonym
- Diethyl cyanomethylphosphonoacetate Synonym
- 2-Diethoxyphosphorylacetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.14 g/mol | CAS Common Chemistry |
| 177.13999999999996 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1264 g/cm3 @ 20 °C | 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 |
| 59.32 Ų | RDKit | |
| 61.12 Ų | chempirical lib | |
| LogP | 1.7760799999999999 | RDKit |
| 1.7761 | RDKit | |
| Molar Refractivity | 41.33850000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 177.05547987399999 g/mol | RDKit |
| Boiling Point | 127-131 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 177.14 g/mol; density = 1.130 g/mL. Edit any field — others recompute live.
