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Tetrachloroterephthalonitrile
CAS: 1897-41-2 | C8Cl4N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1897-41-2
Molecular Formula:
C8Cl4N2
Molecular Mass:
265.91 g/mol
Names and Synonyms:
Tetrachloroterephthalonitrile
1,4-Benzenedicarbonitrile, 2,3,5,6-tetrachloro-
Terephthalonitrile, tetrachloro-
2,3,5,6-Tetrachloro-1,4-benzenedicarbonitrile
Tetrachloroterephthalonitrile
2,3,5,6-Tetrachloroterephthalonitrile
2,3,5,6-Tetrachloro-1,4-dicyanobenzene
Tetrachloroterephthalodinitrile
1,4-Dicyano-2,3,5,6-tetrachlorobenzene
Identifiers:
SMILES:
N#Cc1c(Cl)c(Cl)c(C#N)c(Cl)c1Cl
InChI:
InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)4(2-14)7(5)11
Key Properties
Melting Point
183-184 °C (decomp)
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 | 265.91 g/mol | CAS Common Chemistry |
| 265.914 g/mol | RDKit | |
| 263.88155872 g/mol | RDKit | |
| Canonical SMILES | N#CC1=C(Cl)C(Cl)=C(C#N)C(Cl)=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)4(2-14)7(5)11 | CAS Common Chemistry |
| InChI Key | InChIKey=TXRVDQMSXQKAPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 183-184 °C (decomp) | CAS Common Chemistry |
| Name | Tetrachloroterephthalonitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 4.04356 | RDKit |
| Molar Refractivity | 55.912000000000006 | RDKit |
