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Molecule
2-(Chloromethyl)isoindole-1,3-dione
CAS: 17564-64-6 · C9H6ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17564-64-6
- Molecular Formula
- C9H6ClNO2
- Molecular Mass
- 195.61 g/mol
Identifiers
CAS Registry Number
17564-64-6
SMILES
O=C1c2ccccc2C(=O)N1CCl
InChI Key
JKGLRGGCGUQNEX-UHFFFAOYSA-N
InChI
InChI=1S/C9H6ClNO2/c10-5-11-8(12)6-3-1-2-4-7(6)9(11)13/h1-4H,5H2
Names and Synonyms
- 2-(Chloromethyl)isoindole-1,3-dione Synonym
- 2-(Chloromethyl)-2,3-dihydro-1H-isoindole-1,3-dione Synonym
- 2-(Chloromethyl)-1H-Isoindole-1,3(2H)-Dione Synonym
- 1H-Isoindole-1,3(2H)-dione, 2-(chloromethyl)- Synonym
- Phthalimide, N-(chloromethyl)- Synonym
- 2-(Chloromethyl)-1H-isoindole-1,3(2H)-dione Synonym
- N-(Chloromethyl)phthalimide Synonym
- Chloromethylphthalimide Synonym
- NSC 29558 Synonym
- Phthalimidomethyl chloride Synonym
- 2-(Chloromethyl)isoindoline-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.61 g/mol | CAS Common Chemistry |
| 195.60499999999996 g/mol | RDKit | |
| 195.605 g/mol | RDKit | |
| 195.602 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)N1CCl | CAS Common Chemistry |
| InChI | InChI=1S/C9H6ClNO2/c10-5-11-8(12)6-3-1-2-4-7(6)9(11)13/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JKGLRGGCGUQNEX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153 °C | CAS Common Chemistry |
| Name | 2-(Chloromethyl)-1H-isoindole-1,3(2H)-dione | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| 37.15 Ų | chempirical lib | |
| LogP | 1.4789 | RDKit |
| Molar Refractivity | 47.66200000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 195.008706112 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 = 195.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6ClNO2.
