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Molecule
N-Bromosuccinimide
CAS: 128-08-5 · C4H4BrNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 128-08-5
- Molecular Formula
- C4H4BrNO2
- Molecular Mass
- 177.98 g/mol
Identifiers
CAS Registry Number
128-08-5
SMILES
O=C1CCC(=O)N1Br
InChI Key
PCLIMKBDDGJMGD-UHFFFAOYSA-N
InChI
InChI=1S/C4H4BrNO2/c5-6-3(7)1-2-4(6)8/h1-2H2
Names and Synonyms
- N-Bromosuccinimide Synonym
- 2,5-Pyrrolidinedione, 1-bromo- Synonym
- Succinimide, N-bromo- Synonym
- 1-Bromo-2,5-pyrrolidinedione Synonym
- N-Bromosuccinimide Synonym
- NBS Synonym
- Succinbromimide Synonym
- Bromosuccinimide Synonym
- NSC 16 Synonym
- N-Bromobutanimide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.98 g/mol | CAS Common Chemistry |
| 177.985 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Bromosuccinimide | CAS Common Chemistry |
| Canonical SMILES | O=C1N(Br)C(=O)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4BrNO2/c5-6-3(7)1-2-4(6)8/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PCLIMKBDDGJMGD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 174 °C | CAS Common Chemistry |
| Name | N-Bromosuccinimide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| 37.15 Ų | chempirical lib | |
| LogP | 0.44530000000000003 | RDKit |
| 0.4453 | RDKit | |
| Molar Refractivity | 30.013999999999992 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 176.942540468 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 177.98 g/mol. Edit any field — others recompute live.
