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Molecule
Tetrachlorophthalimide
CAS: 1571-13-7 · C8HCl4NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1571-13-7
- Molecular Formula
- C8HCl4NO2
- Molecular Mass
- 284.91 g/mol
Identifiers
CAS Registry Number
1571-13-7
SMILES
O=C1N=C(O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChI Key
LPUUYZVKCMCHLO-UHFFFAOYSA-N
InChI
InChI=1S/C8HCl4NO2/c9-3-1-2(8(15)13-7(1)14)4(10)6(12)5(3)11/h(H,13,14,15)
Names and Synonyms
- Tetrachlorophthalimide Common Name
- 1H-Isoindole-1,3(2H)-dione, 4,5,6,7-tetrachloro- Synonym
- Phthalimide, 3,4,5,6-tetrachloro- Synonym
- 4,5,6,7-Tetrachloro-1H-isoindole-1,3(2H)-dione Synonym
- Tetrachlorophthalimide Synonym
- 3,4,5,6-Tetrachlorophthalimide Synonym
- NSC 72066 Synonym
- 4,5,6,7-Tetrachloroisoindole-1,3-dione Synonym
- 4,5,6,7-Tetrachloroisoindoline-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.91 g/mol | CAS Common Chemistry |
| 284.913 g/mol | RDKit | |
| 284.901 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC(=O)C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C12 | CAS Common Chemistry |
| InChI | InChI=1S/C8HCl4NO2/c9-3-1-2(8(15)13-7(1)14)4(10)6(12)5(3)11/h(H,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=LPUUYZVKCMCHLO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 341-343 °C | CAS Common Chemistry |
| Name | Tetrachlorophthalimide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.66 Ų | RDKit |
| LogP | 3.7586000000000004 | RDKit |
| 3.7586 | RDKit | |
| Molar Refractivity | 59.978300000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 282.87613899200005 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.
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MW = 284.91 g/mol. Edit any field — others recompute live.
