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Molecule
N-Chlorophthalimide
CAS: 3481-09-2 · C8H4ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3481-09-2
- Molecular Formula
- C8H4ClNO2
- Molecular Mass
- 181.58 g/mol
Identifiers
CAS Registry Number
3481-09-2
SMILES
O=C1c2ccccc2C(=O)N1Cl
InChI Key
WDRFYIPWHMGQPN-UHFFFAOYSA-N
InChI
InChI=1S/C8H4ClNO2/c9-10-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H
Names and Synonyms
- N-Chlorophthalimide Synonym
- 1H-Isoindole-1,3(2H)-dione, 2-chloro- Synonym
- Phthalimide, N-chloro- Synonym
- 2-Chloro-1H-isoindole-1,3(2H)-dione Synonym
- N-Chlorophthalimide Synonym
- Phthalimidoyl chloride Synonym
- Phthalimide chloride Synonym
- NSC 76078 Synonym
- 2-Chloroisoindole-1,3-dione Synonym
- 2-Chloro-2,3-dihydro-1H-isoindole-1,3-dione Synonym
- 2-Chloroisoindoline-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.58 g/mol | CAS Common Chemistry |
| 181.57799999999997 g/mol | RDKit | |
| 181.578 g/mol | RDKit | |
| 181.575 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)N1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H4ClNO2/c9-10-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=WDRFYIPWHMGQPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181-183 °C | CAS Common Chemistry |
| Name | N-Chlorophthalimide | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.4364000000000001 | RDKit |
| 1.4364 | RDKit | |
| Molar Refractivity | 42.79500000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 180.993056048 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 |
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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.
External Resources
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MW = 181.58 g/mol. Edit any field — others recompute live.
