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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 Mass:
122.13 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
Key Properties
Boiling Point
156-157 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
66 °C
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 | 122.13 g/mol | CAS Common Chemistry |
| 122.12700000000001 g/mol | RDKit | |
| 122.048012812 g/mol | RDKit | |
| Boiling Point | 156-157 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC(C#N)=COCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O/c1-2-9-5-6(3-7)4-8/h5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OEICGMPRFOJHKO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 66 °C | CAS Common Chemistry |
| Name | 2-(Ethoxymethylene)propanedinitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 56.809999999999995 Ų | RDKit |
| LogP | 0.95396 | RDKit |
| Molar Refractivity | 30.934999999999995 | RDKit |
