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Molecule
NSC 406154
CAS: 7386-21-2 · C14H8ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7386-21-2
- Molecular Formula
- C14H8ClNO2
- Molecular Mass
- 257.68 g/mol
Identifiers
CAS Registry Number
7386-21-2
SMILES
O=C1c2ccccc2C(=O)N1c1ccc(Cl)cc1
InChI Key
QKHKQJWODBAIMN-UHFFFAOYSA-N
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
Names and Synonyms
- NSC 406154 Synonym
- 2-(4-Chlorophenyl)-1H-Isoindole-1,3(2H)-Dione Synonym
- 1H-Isoindole-1,3(2H)-dione, 2-(4-chlorophenyl)- Synonym
- Phthalimide, N-(p-chlorophenyl)- Synonym
- 2-(4-Chlorophenyl)-1H-isoindole-1,3(2H)-dione Synonym
- N-(p-Chlorophenyl)phthalimide Synonym
- N-(4-Chlorophenyl)phthalimide Synonym
- 2-(4-Chlorophenyl)isoindole-1,3-dione Synonym
- 2-(4-Chlorophenyl)isoindoline-1,3-dione Synonym
- 2-(4-Chlorophenyl)-2,3-dihydro-1H-isoindole-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.68 g/mol | CAS Common Chemistry |
| 257.676 g/mol | RDKit | |
| 257.673 g/mol | chempirical lib | |
| 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 |
| 37.15 Ų | chempirical lib | |
| LogP | 3.140600000000002 | RDKit |
| 3.1406 | RDKit | |
| Molar Refractivity | 69.03400000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 257.024356176 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 257.68 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H8ClNO2.
