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Molecule
4,5,6,7-Tetrachloro-2-Methyl-1H-Isoindole-1,3(2H)-Dione
CAS: 14737-80-5 · C9H3Cl4NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14737-80-5
- Molecular Formula
- C9H3Cl4NO2
- Molecular Mass
- 298.94 g/mol
Identifiers
CAS Registry Number
14737-80-5
SMILES
CN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChI Key
OHCSZUQRNNNMRG-UHFFFAOYSA-N
InChI
InChI=1S/C9H3Cl4NO2/c1-14-8(15)2-3(9(14)16)5(11)7(13)6(12)4(2)10/h1H3
Names and Synonyms
- 4,5,6,7-Tetrachloro-2-Methyl-1H-Isoindole-1,3(2H)-Dione Systematic Name
- 1H-Isoindole-1,3(2H)-dione, 4,5,6,7-tetrachloro-2-methyl- Synonym
- Phthalimide, 3,4,5,6-tetrachloro-N-methyl- Synonym
- 4,5,6,7-Tetrachloro-2-methyl-1H-isoindole-1,3(2H)-dione Synonym
- Tetrachloro-N-methylphthalimide Synonym
- N-Methyltetrachlorophthalimide Synonym
- N-Methyl-3,4,5,6-tetrachlorophthalimide Synonym
- 3,4,5,6-Tetrachloro-N-methylphthalimide Synonym
- NSC 45112 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 298.94 g/mol | CAS Common Chemistry |
| 298.94000000000005 g/mol | RDKit | |
| 298.928 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2C(=O)N1C | CAS Common Chemistry |
| InChI | InChI=1S/C9H3Cl4NO2/c1-14-8(15)2-3(9(14)16)5(11)7(13)6(12)4(2)10/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OHCSZUQRNNNMRG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210-212 °C | CAS Common Chemistry |
| Name | 4,5,6,7-Tetrachloro-2-methyl-1H-isoindole-1,3(2H)-dione | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| 37.15 Ų | chempirical lib | |
| LogP | 3.5260000000000007 | RDKit |
| 3.526 | RDKit | |
| Molar Refractivity | 62.90600000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 296.891789056 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 |
|---|
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 = 298.94 g/mol. Edit any field — others recompute live.
