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Molecule
N-(Bromomethyl)Phthalimide
CAS: 5332-26-3 · C9H6BrNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5332-26-3
- Molecular Formula
- C9H6BrNO2
- Molecular Mass
- 240.06 g/mol
Identifiers
CAS Registry Number
5332-26-3
SMILES
O=C1c2ccccc2C(=O)N1CBr
InChI Key
UUSLLECLCKTJQF-UHFFFAOYSA-N
InChI
InChI=1S/C9H6BrNO2/c10-5-11-8(12)6-3-1-2-4-7(6)9(11)13/h1-4H,5H2
Names and Synonyms
- N-(Bromomethyl)Phthalimide Synonym
- 1H-Isoindole-1,3(2H)-dione, 2-(bromomethyl)- Synonym
- Phthalimide, N-(bromomethyl)- Synonym
- 2-(Bromomethyl)-1H-isoindole-1,3(2H)-dione Synonym
- N-(Bromomethyl)phthalimide Synonym
- Phthalimidomethyl bromide Synonym
- 2-(Bromomethyl)phthalimide Synonym
- NSC 3997 Synonym
- Bromomethylphthalimide Synonym
- 2-(Bromomethyl)isoindoline-1,3-dione Synonym
- 2-Bromomethylisoindole-1,3-dione Synonym
- 2-(Bromomethyl)-2,3-dihydro-1H-isoindole-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.06 g/mol | CAS Common Chemistry |
| 240.05599999999995 g/mol | RDKit | |
| 240.056 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 |
| 37.15 Ų | chempirical lib | |
| LogP | 1.635 | RDKit |
| Molar Refractivity | 50.73600000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 238.958190532 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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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.
External Resources
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MW = 240.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6BrNO2.
