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Molecule
Tetrachlorophthalonitrile
CAS: 1953-99-7 · C8Cl4N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1953-99-7
- Molecular Formula
- C8Cl4N2
- Molecular Mass
- 265.91 g/mol
Identifiers
CAS Registry Number
1953-99-7
SMILES
N#Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1C#N
InChI Key
OQHXZZGZASQSOB-UHFFFAOYSA-N
InChI
InChI=1S/C8Cl4N2/c9-5-3(1-13)4(2-14)6(10)8(12)7(5)11
Names and Synonyms
- Tetrachlorophthalonitrile Common Name
- 1,2-Benzenedicarbonitrile, 3,4,5,6-tetrachloro- Synonym
- Phthalonitrile, tetrachloro- Synonym
- 3,4,5,6-Tetrachloro-1,2-benzenedicarbonitrile Synonym
- Tetrachlorophthalonitrile Synonym
- Tetrachlorophthalodinitrile Synonym
- 3,4,5,6-Tetrachlorophthalonitrile Synonym
- 3,4,5,6-Tetrachloro-1,2-dicyanobenzene Synonym
- 3,4,5,6-Tetrachlorophthalodinitrile Synonym
- 1,2-Dicyano-3,4,5,6-tetrachlorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.91 g/mol | CAS Common Chemistry |
| 265.914 g/mol | RDKit | |
| 265.902 g/mol | chempirical lib | |
| 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 |
| 4.0436 | RDKit | |
| Molar Refractivity | 55.912000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 263.88155872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 265.91 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8Cl4N2.
