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Tetracyanoquinodimethane
CAS: 1518-16-7 | C12H4N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1518-16-7
Molecular Formula:
C12H4N4
Molecular Mass:
204.19 g/mol
Names and Synonyms:
Tetracyanoquinodimethane
Propanedinitrile, 2,2′-(2,5-cyclohexadiene-1,4-diylidene)bis-
2,5-Cyclohexadiene-Δ1,α:4,α′-dimalononitrile
2,2′-(2,5-Cyclohexadiene-1,4-diylidene)bis[propanedinitrile]
(2,5-Cyclohexadiene-1,4-diylidene)dimalononitrile
Quinodimethane, tetracyano-
TCNQ
7,7,8,8-Tetracyanoquinodimethane
Tetracyano-p-quinodimethane
7,7′,8,8′-Tetracyanoquinodimethane
7,7,8,8-Tetracyano-p-quinodimethane
7,7,8,8-Tetracyano-1,4-quinodimethan
NSC 105237
1,4-Bis(dicyanomethylene)cyclohexadiene
Tetracyanoquinodimethane
2,2′-(Cyclohexa-2,5-diene-1,4-diylidene)dimalononitrile
2-[4-(Dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
Identifiers:
SMILES:
N#CC(C#N)=c1ccc(=C(C#N)C#N)cc1
InChI:
InChI=1S/C12H4N4/c13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h1-4H
Key Properties
Melting Point
293.5-296.0 °C
CAS Common Chemistry
Density
1.34 g/cm³
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 | 204.19 g/mol | CAS Common Chemistry |
| 204.19199999999998 g/mol | RDKit | |
| 204.043596128 g/mol | RDKit | |
| Density | 1.34 g/cm³ | CAS Common Chemistry |
| 1.34 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetracyanoquinodimethane | CAS Common Chemistry |
| Canonical SMILES | N#CC(C#N)=C1C=CC(C=C1)=C(C#N)C#N | CAS Common Chemistry |
| InChI | InChI=1S/C12H4N4/c13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=PCCVSPMFGIFTHU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 293.5-296.0 °C | CAS Common Chemistry |
| Name | Tetracyanoquinodimethane | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.16 Ų | RDKit |
| LogP | 0.08232000000000017 | RDKit |
| Molar Refractivity | 54.96000000000001 | RDKit |
