Back to Search
Tetrachlorophthalonitrile
CAS: 1953-99-7 | C8Cl4N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1953-99-7
Molecular Formula:
C8Cl4N2
Molecular Mass:
265.91 g/mol
Names and Synonyms:
Tetrachlorophthalonitrile
1,2-Benzenedicarbonitrile, 3,4,5,6-tetrachloro-
Phthalonitrile, tetrachloro-
3,4,5,6-Tetrachloro-1,2-benzenedicarbonitrile
Tetrachlorophthalonitrile
Tetrachlorophthalodinitrile
3,4,5,6-Tetrachlorophthalonitrile
3,4,5,6-Tetrachloro-1,2-dicyanobenzene
3,4,5,6-Tetrachlorophthalodinitrile
1,2-Dicyano-3,4,5,6-tetrachlorobenzene
Identifiers:
SMILES:
N#Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1C#N
InChI:
InChI=1S/C8Cl4N2/c9-5-3(1-13)4(2-14)6(10)8(12)7(5)11
Key Properties
Melting Point
243.5-244.0 °C
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#CC=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1C#N | CAS Common Chemistry |
| InChI | InChI=1S/C8Cl4N2/c9-5-3(1-13)4(2-14)6(10)8(12)7(5)11 | CAS Common Chemistry |
| InChI Key | InChIKey=OQHXZZGZASQSOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 243.5-244.0 °C | CAS Common Chemistry |
| Name | Tetrachlorophthalonitrile | 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 | 4.043559999999999 | RDKit |
| Molar Refractivity | 55.912000000000006 | RDKit |
