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2-(Chloromethyl)-1H-Isoindole-1,3(2H)-Dione
CAS: 17564-64-6 | C9H6ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17564-64-6
Molecular Formula:
C9H6ClNO2
Molecular Mass:
195.61 g/mol
Names and Synonyms:
2-(Chloromethyl)-1H-Isoindole-1,3(2H)-Dione
1H-Isoindole-1,3(2H)-dione, 2-(chloromethyl)-
Phthalimide, N-(chloromethyl)-
2-(Chloromethyl)-1H-isoindole-1,3(2H)-dione
N-(Chloromethyl)phthalimide
Chloromethylphthalimide
NSC 29558
Phthalimidomethyl chloride
2-(Chloromethyl)isoindoline-1,3-dione
2-(Chloromethyl)isoindole-1,3-dione
2-(Chloromethyl)-2,3-dihydro-1H-isoindole-1,3-dione
Identifiers:
SMILES:
O=C1c2ccccc2C(=O)N1CCl
InChI:
InChI=1S/C9H6ClNO2/c10-5-11-8(12)6-3-1-2-4-7(6)9(11)13/h1-4H,5H2
Key Properties
Melting Point
153 °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 | 195.61 g/mol | CAS Common Chemistry |
| 195.60499999999996 g/mol | RDKit | |
| 195.008706112 g/mol | RDKit | |
| 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 |
| LogP | 1.4789 | RDKit |
| Molar Refractivity | 47.66200000000001 | RDKit |
