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Molecule
2-(4-Bromobutyl)-1H-Isoindole-1,3(2H)-Dione
CAS: 5394-18-3 · C12H12BrNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5394-18-3
- Molecular Formula
- C12H12BrNO2
- Molecular Mass
- 282.14 g/mol
Identifiers
CAS Registry Number
5394-18-3
SMILES
O=C1c2ccccc2C(=O)N1CCCCBr
InChI Key
UXFWTIGUWHJKDD-UHFFFAOYSA-N
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
Names and Synonyms
- 2-(4-Bromobutyl)-1H-Isoindole-1,3(2H)-Dione Synonym
- 1H-Isoindole-1,3(2H)-dione, 2-(4-bromobutyl)- Synonym
- Phthalimide, N-(4-bromobutyl)- Synonym
- 2-(4-Bromobutyl)-1H-isoindole-1,3(2H)-dione Synonym
- N-(4-Bromobutyl)phthalimide Synonym
- 1-Phthalimido-4-bromobutane Synonym
- 4-Bromobutylphthalimide Synonym
- 2-(4-Bromobutyl)phthalimide Synonym
- 2-(4-Bromobutyl)isoindole-1,3-dione Synonym
- NSC 575 Synonym
- 2-(4-Bromobutyl)isoindoline-1,3-dione Synonym
- 2-(4-Bromobutyl)-2,3-dihydro-1H-isoindole-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.14 g/mol | CAS Common Chemistry |
| 282.13699999999994 g/mol | RDKit | |
| 282.137 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 |
| 37.15 Ų | chempirical lib | |
| LogP | 2.457700000000001 | RDKit |
| 2.4577 | RDKit | |
| 2.58 | chempirical lib | |
| Molar Refractivity | 64.83700000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 281.005140724 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.
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MW = 282.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12BrNO2.
