Back to Search
2-(Ethoxymethylene)Propanedinitrile
CAS: 123-06-8 | C6H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
123-06-8
Molecular Formula:
C6H6N2O
Molecular Weight:
122.12700000000001 g/mol
Names and Synonyms:
2-(Ethoxymethylene)Propanedinitrile
Propanedinitrile, 2-(ethoxymethylene)-
Malononitrile, (ethoxymethylene)-
Propanedinitrile, (ethoxymethylene)-
2-(Ethoxymethylene)propanedinitrile
(Ethoxymethylene)malononitrile
2-Cyano-3-ethoxyacrylonitrile
(β-Ethoxymethylene)malononitrile
(Ethoxymethylene)malonodinitrile
α-Cyano-β-ethoxyacrylonitrile
1,1-Dicyano-2-ethoxyethene
1-Ethoxy-2,2-dicyanoethene
2-Ethoxy-1,1-ethenedicarbonitrile
1-Ethoxy-2,2-dicyanoethylene
(Ethoxymethylene)propanedinitrile
NSC 27792
(Ethoxymethylidene)malononitrile
1-Ethoxymethylenemalonitrile
Ethoxymethylenemalonitrile
2-(Ethoxymethylene)malononitrile
2-(Ethoxymethylidene)propanedinitrile
Identifiers:
SMILES:
CCOC=C(C#N)C#N
InChI:
InChI=1S/C6H6N2O/c1-2-9-5-6(3-7)4-8/h5H,2H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 122.12700000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 122.048012812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 56.809999999999995 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.95396 | RDKit |
| molecular_mass | 122.13 g/mol | Legacy Database |
| cas-boiling-point | 156-157 °C @ Press: 15 Torr None | Legacy Database |
| cas-canonical-smile | N#CC(C#N)=COCC None | Legacy Database |
| cas-inchi | InChI=1S/C6H6N2O/c1-2-9-5-6(3-7)4-8/h5H,2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=OEICGMPRFOJHKO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 66 °C None | Legacy Database |
| cas-name | 2-(Ethoxymethylene)propanedinitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.934999999999995 | RDKit |
