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Molecule
N-(3-Bromopropyl)Phthalimide
CAS: 5460-29-7 · C11H10BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5460-29-7
- Molecular Formula
- C11H10BrNO2
- Molecular Mass
- 268.11 g/mol
Identifiers
CAS Registry Number
5460-29-7
SMILES
O=C1c2ccccc2C(=O)N1CCCBr
InChI Key
VKJCJJYNVIYVQR-UHFFFAOYSA-N
InChI
InChI=1S/C11H10BrNO2/c12-6-3-7-13-10(14)8-4-1-2-5-9(8)11(13)15/h1-2,4-5H,3,6-7H2
Names and Synonyms
- N-(3-Bromopropyl)Phthalimide Common Name
- 1H-Isoindole-1,3(2H)-dione, 2-(3-bromopropyl)- Synonym
- Phthalimide, N-(3-bromopropyl)- Synonym
- 2-(3-Bromopropyl)-1H-isoindole-1,3(2H)-dione Synonym
- (γ-Bromopropyl)phthalimide Synonym
- (3-Bromopropyl)phthalimide Synonym
- N-(3-Bromopropyl)phthalimide Synonym
- 1-Phthalimido-3-bromopropane Synonym
- 3-Bromo-N-phthaloylpropylamine Synonym
- 2-(3-Bromopropyl)isoindole-1,3-dione Synonym
- NSC 24937 Synonym
- NSC 25170 Synonym
- 2-(3-Bromopropyl)isoindoline-1,3-dione Synonym
- 3-(Phthalimido)propyl bromide Synonym
- 2-(3-Bromopropyl)-1H-isoindol-1,3(2H)-dione Synonym
- 2-(3-Bromopropyl)-2,3-dihydro-1H-isoindol-1,3-dione Synonym
- 2-(3-Bromopropyl)-2,3-dihydro-1H-isoindole-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.11 g/mol | CAS Common Chemistry |
| 268.1099999999999 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)N1CCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C11H10BrNO2/c12-6-3-7-13-10(14)8-4-1-2-5-9(8)11(13)15/h1-2,4-5H,3,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VKJCJJYNVIYVQR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74-76 °C | CAS Common Chemistry |
| Name | N-(3-Bromopropyl)phthalimide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| 37.15 Ų | chempirical lib | |
| LogP | 2.0676 | RDKit |
| 2.19 | chempirical lib | |
| Molar Refractivity | 60.22000000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 266.98949066 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 = 268.11 g/mol. Edit any field — others recompute live.
