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N-Bromosuccinimide
CAS: 128-08-5 | C4H4BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
128-08-5
Molecular Formula:
C4H4BrNO2
Molecular Mass:
177.98 g/mol
Names and Synonyms:
N-Bromosuccinimide
2,5-Pyrrolidinedione, 1-bromo-
Succinimide, N-bromo-
1-Bromo-2,5-pyrrolidinedione
N-Bromosuccinimide
NBS
Succinbromimide
Bromosuccinimide
NSC 16
N-Bromobutanimide
Identifiers:
SMILES:
O=C1CCC(=O)N1Br
InChI:
InChI=1S/C4H4BrNO2/c5-6-3(7)1-2-4(6)8/h1-2H2
Key Properties
Melting Point
174 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.98 g/mol | CAS Common Chemistry |
| 177.985 g/mol | RDKit | |
| 176.942540468 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 |
| LogP | 0.44530000000000003 | RDKit |
| Molar Refractivity | 30.013999999999992 | RDKit |
