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2-(4-Chlorophenyl)-1H-Isoindole-1,3(2H)-Dione
CAS: 7386-21-2 | C14H8ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7386-21-2
Molecular Formula:
C14H8ClNO2
Molecular Mass:
257.68 g/mol
Names and Synonyms:
2-(4-Chlorophenyl)-1H-Isoindole-1,3(2H)-Dione
NSC 406154
1H-Isoindole-1,3(2H)-dione, 2-(4-chlorophenyl)-
Phthalimide, N-(p-chlorophenyl)-
2-(4-Chlorophenyl)-1H-isoindole-1,3(2H)-dione
N-(p-Chlorophenyl)phthalimide
N-(4-Chlorophenyl)phthalimide
2-(4-Chlorophenyl)isoindole-1,3-dione
2-(4-Chlorophenyl)isoindoline-1,3-dione
2-(4-Chlorophenyl)-2,3-dihydro-1H-isoindole-1,3-dione
Identifiers:
SMILES:
O=C1c2ccccc2C(=O)N1c1ccc(Cl)cc1
InChI:
InChI=1S/C14H8ClNO2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h1-8H
Key Properties
Melting Point
182-183 °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 | 257.68 g/mol | CAS Common Chemistry |
| 257.676 g/mol | RDKit | |
| 257.024356176 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)N1C3=CC=C(Cl)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H8ClNO2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=QKHKQJWODBAIMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182-183 °C | CAS Common Chemistry |
| Name | 2-(4-Chlorophenyl)-1H-isoindole-1,3(2H)-dione | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| LogP | 3.140600000000002 | RDKit |
| Molar Refractivity | 69.03400000000002 | RDKit |
