Back to Search
2-(4-Bromobutyl)-1H-Isoindole-1,3(2H)-Dione
CAS: 5394-18-3 | C12H12BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5394-18-3
Molecular Formula:
C12H12BrNO2
Molecular Mass:
282.14 g/mol
Names and Synonyms:
2-(4-Bromobutyl)-1H-Isoindole-1,3(2H)-Dione
1H-Isoindole-1,3(2H)-dione, 2-(4-bromobutyl)-
Phthalimide, N-(4-bromobutyl)-
2-(4-Bromobutyl)-1H-isoindole-1,3(2H)-dione
N-(4-Bromobutyl)phthalimide
1-Phthalimido-4-bromobutane
4-Bromobutylphthalimide
2-(4-Bromobutyl)phthalimide
2-(4-Bromobutyl)isoindole-1,3-dione
NSC 575
2-(4-Bromobutyl)isoindoline-1,3-dione
2-(4-Bromobutyl)-2,3-dihydro-1H-isoindole-1,3-dione
Identifiers:
SMILES:
O=C1c2ccccc2C(=O)N1CCCCBr
InChI:
InChI=1S/C12H12BrNO2/c13-7-3-4-8-14-11(15)9-5-1-2-6-10(9)12(14)16/h1-2,5-6H,3-4,7-8H2
Key Properties
Melting Point
80-81 °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 | 282.14 g/mol | CAS Common Chemistry |
| 282.13699999999994 g/mol | RDKit | |
| 281.005140724 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)N1CCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C12H12BrNO2/c13-7-3-4-8-14-11(15)9-5-1-2-6-10(9)12(14)16/h1-2,5-6H,3-4,7-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UXFWTIGUWHJKDD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80-81 °C | CAS Common Chemistry |
| Name | 2-(4-Bromobutyl)-1H-isoindole-1,3(2H)-dione | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| LogP | 2.457700000000001 | RDKit |
| Molar Refractivity | 64.83700000000002 | RDKit |
