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Tetracyanoethylene
CAS: 670-54-2 | C6N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
670-54-2
Molecular Formula:
C6N4
Molecular Weight:
128.094 g/mol
Names and Synonyms:
Tetracyanoethylene
1,1,2,2-Tetracyanoethene
1,1,2,2-Tetracyanoethylene
NSC 24833
1,1,2,2-Ethenetetracarbonitrile
Ethenetetracarbonitrile
Δ2,2′-Bimalononitrile
TCNE
Tetracyanoethylene
Ethene, tetracyano-
Ethylenetetracarbonitrile
Tetracyanoethene
Identifiers:
SMILES:
N#CC(C#N)=C(C#N)C#N
InChI:
InChI=1S/C6N4/c7-1-5(2-8)6(3-9)4-10
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 | 128.094 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.012296 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 95.16 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.3773199999999999 | RDKit |
| molecular_mass | 128.09 g/mol | Legacy Database |
| density | 1.31 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Tetracyanoethylene None | Legacy Database |
| cas-boiling-point | 223 °C None | Legacy Database |
| cas-canonical-smile | N#CC(C#N)=C(C#N)C#N None | Legacy Database |
| cas-density | 1.313 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C6N4/c7-1-5(2-8)6(3-9)4-10 None | Legacy Database |
| cas-inchi-key | InChIKey=NLDYACGHTUPAQU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 199 °C None | Legacy Database |
| cas-name | Tetracyanoethylene None | Legacy Database |
| wikipedia-name | Tetracyanoethylene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.478 | RDKit |
