Back to Search
Molecule
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
Identifiers
CAS Registry Number
123-06-8
SMILES
CCOC=C(C#N)C#N
InChI Key
OEICGMPRFOJHKO-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O/c1-2-9-5-6(3-7)4-8/h5H,2H2,1H3
Names and Synonyms
- 2-(Ethoxymethylene)Propanedinitrile Synonym
- Propanedinitrile, 2-(ethoxymethylene)- Synonym
- Malononitrile, (ethoxymethylene)- Synonym
- Propanedinitrile, (ethoxymethylene)- Synonym
- 2-(Ethoxymethylene)propanedinitrile Synonym
- (Ethoxymethylene)malononitrile Synonym
- 2-Cyano-3-ethoxyacrylonitrile Synonym
- (β-Ethoxymethylene)malononitrile Synonym
- (Ethoxymethylene)malonodinitrile Synonym
- α-Cyano-β-ethoxyacrylonitrile Synonym
- 1,1-Dicyano-2-ethoxyethene Synonym
- 1-Ethoxy-2,2-dicyanoethene Synonym
- 2-Ethoxy-1,1-ethenedicarbonitrile Synonym
- 1-Ethoxy-2,2-dicyanoethylene Synonym
- (Ethoxymethylene)propanedinitrile Synonym
- NSC 27792 Synonym
- (Ethoxymethylidene)malononitrile Synonym
- 1-Ethoxymethylenemalonitrile Synonym
- Ethoxymethylenemalonitrile Synonym
- 2-(Ethoxymethylene)malononitrile Synonym
- 2-(Ethoxymethylidene)propanedinitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.13 g/mol | CAS Common Chemistry |
| 122.12700000000001 g/mol | RDKit | |
| 122.127 g/mol | RDKit | |
| 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 |
| 56.81 Ų | RDKit | |
| LogP | 0.95396 | RDKit |
| 0.954 | RDKit | |
| Molar Refractivity | 30.934999999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 122.048012812 g/mol | RDKit |
| Boiling Point | 156-157 °C @ 15 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
Convert
Quick conversion
MW = 122.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2O.
