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Molecule
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
Identifiers
CAS Registry Number
2439-85-2
SMILES
O=C1c2ccccc2C(=O)N1Br
InChI Key
MARXMDRWROUXMD-UHFFFAOYSA-N
InChI
InChI=1S/C8H4BrNO2/c9-10-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H
Names and Synonyms
- N-Bromophthalimide Synonym
- 1H-Isoindole-1,3(2H)-dione, 2-bromo- Synonym
- Phthalimide, N-bromo- Synonym
- 2-Bromo-1H-isoindole-1,3(2H)-dione Synonym
- N-Bromophthalimide Synonym
- NSC 3525 Synonym
- 2-Bromoisoindole-1,3-dione Synonym
- 2-Bromoisoindoline-1,3-dione Synonym
- 2-Bromo-2,3-dihydro-1H-isoindole-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.03 g/mol | CAS Common Chemistry |
| 226.02899999999997 g/mol | RDKit | |
| 226.029 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 |
| 37.15 Ų | chempirical lib | |
| LogP | 1.5925 | RDKit |
| Molar Refractivity | 45.86900000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 224.942540468 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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.
External Resources
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MW = 226.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H4BrNO2.
