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N-(Bromomethyl)Phthalimide
CAS: 5332-26-3 | C9H6BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5332-26-3
Molecular Formula:
C9H6BrNO2
Molecular Mass:
240.06 g/mol
Names and Synonyms:
N-(Bromomethyl)Phthalimide
1H-Isoindole-1,3(2H)-dione, 2-(bromomethyl)-
Phthalimide, N-(bromomethyl)-
2-(Bromomethyl)-1H-isoindole-1,3(2H)-dione
N-(Bromomethyl)phthalimide
Phthalimidomethyl bromide
2-(Bromomethyl)phthalimide
NSC 3997
Bromomethylphthalimide
2-(Bromomethyl)isoindoline-1,3-dione
2-Bromomethylisoindole-1,3-dione
2-(Bromomethyl)-2,3-dihydro-1H-isoindole-1,3-dione
Identifiers:
SMILES:
O=C1c2ccccc2C(=O)N1CBr
InChI:
InChI=1S/C9H6BrNO2/c10-5-11-8(12)6-3-1-2-4-7(6)9(11)13/h1-4H,5H2
Key Properties
Melting Point
151.5 °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 | 240.06 g/mol | CAS Common Chemistry |
| 240.05599999999995 g/mol | RDKit | |
| 238.958190532 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)N1CBr | CAS Common Chemistry |
| InChI | InChI=1S/C9H6BrNO2/c10-5-11-8(12)6-3-1-2-4-7(6)9(11)13/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UUSLLECLCKTJQF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151.5 °C | CAS Common Chemistry |
| Name | N-(Bromomethyl)phthalimide | 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 | 1.635 | RDKit |
| Molar Refractivity | 50.73600000000001 | RDKit |
