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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
Names and Synonyms:
4,5,6,7-Tetrachloro-2-Methyl-1H-Isoindole-1,3(2H)-Dione
1H-Isoindole-1,3(2H)-dione, 4,5,6,7-tetrachloro-2-methyl-
Phthalimide, 3,4,5,6-tetrachloro-N-methyl-
4,5,6,7-Tetrachloro-2-methyl-1H-isoindole-1,3(2H)-dione
Tetrachloro-N-methylphthalimide
N-Methyltetrachlorophthalimide
N-Methyl-3,4,5,6-tetrachlorophthalimide
3,4,5,6-Tetrachloro-N-methylphthalimide
NSC 45112
Identifiers:
SMILES:
CN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChI:
InChI=1S/C9H3Cl4NO2/c1-14-8(15)2-3(9(14)16)5(11)7(13)6(12)4(2)10/h1H3
Key Properties
Melting Point
210-212 °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 | 298.94 g/mol | CAS Common Chemistry |
| 298.94000000000005 g/mol | RDKit | |
| 296.891789056 g/mol | RDKit | |
| 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 |
| LogP | 3.5260000000000007 | RDKit |
| Molar Refractivity | 62.90600000000001 | RDKit |
