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Molecule
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 Mass
- 128.09 g/mol
Identifiers
CAS Registry Number
670-54-2
SMILES
N#CC(C#N)=C(C#N)C#N
InChI Key
NLDYACGHTUPAQU-UHFFFAOYSA-N
InChI
InChI=1S/C6N4/c7-1-5(2-8)6(3-9)4-10
Names and Synonyms
- Tetracyanoethylene Synonym
- 1,1,2,2-Tetracyanoethene Synonym
- 1,1,2,2-Tetracyanoethylene Synonym
- NSC 24833 Synonym
- 1,1,2,2-Ethenetetracarbonitrile Synonym
- Ethenetetracarbonitrile Synonym
- Δ2,2′-Bimalononitrile Synonym
- TCNE Synonym
- Tetracyanoethylene Synonym
- Ethene, tetracyano- Synonym
- Ethylenetetracarbonitrile Synonym
- Tetracyanoethene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.09 g/mol | CAS Common Chemistry |
| 128.094 g/mol | RDKit | |
| Density | 1.31 g/cm³ | CAS Common Chemistry |
| 1.313 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetracyanoethylene | CAS Common Chemistry |
| Boiling Point | 223 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC(C#N)=C(C#N)C#N | CAS Common Chemistry |
| InChI | InChI=1S/C6N4/c7-1-5(2-8)6(3-9)4-10 | CAS Common Chemistry |
| InChI Key | InChIKey=NLDYACGHTUPAQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 199 °C | CAS Common Chemistry |
| Name | Tetracyanoethylene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 95.16 Ų | RDKit |
| LogP | 0.3773199999999999 | RDKit |
| 0.3773 | RDKit | |
| Molar Refractivity | 29.478 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 128.012296 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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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Quick conversion
MW = 128.09 g/mol; density = 1.310 g/mL. Edit any field — others recompute live.
