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N-Bromophthalimide
CAS: 2439-85-2 | C8H4BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2439-85-2
Molecular Formula:
C8H4BrNO2
Molecular Mass:
226.03 g/mol
Names and Synonyms:
N-Bromophthalimide
1H-Isoindole-1,3(2H)-dione, 2-bromo-
Phthalimide, N-bromo-
2-Bromo-1H-isoindole-1,3(2H)-dione
N-Bromophthalimide
NSC 3525
2-Bromoisoindole-1,3-dione
2-Bromoisoindoline-1,3-dione
2-Bromo-2,3-dihydro-1H-isoindole-1,3-dione
Identifiers:
SMILES:
O=C1c2ccccc2C(=O)N1Br
InChI:
InChI=1S/C8H4BrNO2/c9-10-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H
Key Properties
Melting Point
199-201 °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 | 226.03 g/mol | CAS Common Chemistry |
| 226.02899999999997 g/mol | RDKit | |
| 224.942540468 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)N1Br | CAS Common Chemistry |
| InChI | InChI=1S/C8H4BrNO2/c9-10-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=MARXMDRWROUXMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 199-201 °C | CAS Common Chemistry |
| Name | N-Bromophthalimide | 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 |
| LogP | 1.5925 | RDKit |
| Molar Refractivity | 45.86900000000001 | RDKit |
