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Molecule
Tetracyanoquinodimethane
CAS: 1518-16-7 · C12H4N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1518-16-7
- Molecular Formula
- C12H4N4
- Molecular Mass
- 204.19 g/mol
Identifiers
CAS Registry Number
1518-16-7
SMILES
N#CC(C#N)=c1ccc(=C(C#N)C#N)cc1
InChI Key
PCCVSPMFGIFTHU-UHFFFAOYSA-N
InChI
InChI=1S/C12H4N4/c13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h1-4H
Names and Synonyms
- Tetracyanoquinodimethane Synonym
- Propanedinitrile, 2,2′-(2,5-cyclohexadiene-1,4-diylidene)bis- Synonym
- 2,5-Cyclohexadiene-Δ1,α:4,α′-dimalononitrile Synonym
- 2,2′-(2,5-Cyclohexadiene-1,4-diylidene)bis[propanedinitrile] Synonym
- (2,5-Cyclohexadiene-1,4-diylidene)dimalononitrile Synonym
- Quinodimethane, tetracyano- Synonym
- TCNQ Synonym
- 7,7,8,8-Tetracyanoquinodimethane Synonym
- Tetracyano-p-quinodimethane Synonym
- 7,7′,8,8′-Tetracyanoquinodimethane Synonym
- 7,7,8,8-Tetracyano-p-quinodimethane Synonym
- 7,7,8,8-Tetracyano-1,4-quinodimethan Synonym
- NSC 105237 Synonym
- 1,4-Bis(dicyanomethylene)cyclohexadiene Synonym
- Tetracyanoquinodimethane Synonym
- 2,2′-(Cyclohexa-2,5-diene-1,4-diylidene)dimalononitrile Synonym
- 2-[4-(Dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.19 g/mol | CAS Common Chemistry |
| 204.19199999999998 g/mol | RDKit | |
| 204.192 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 |
| 0.0823 | RDKit | |
| Molar Refractivity | 54.96000000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 204.043596128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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MW = 204.19 g/mol; density = 1.340 g/mL. Edit any field — others recompute live.
