Back to Search
Molecule
N-Chlorosuccinimide
CAS: 128-09-6 · C4H4ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 128-09-6
- Molecular Formula
- C4H4ClNO2
- Molecular Mass
- 133.53 g/mol
Identifiers
CAS Registry Number
128-09-6
SMILES
O=C1CCC(=O)N1Cl
InChI Key
JRNVZBWKYDBUCA-UHFFFAOYSA-N
InChI
InChI=1S/C4H4ClNO2/c5-6-3(7)1-2-4(6)8/h1-2H2
Names and Synonyms
- N-Chlorosuccinimide Synonym
- 2,5-Pyrrolidinedione, 1-chloro- Synonym
- Succinimide, N-chloro- Synonym
- 1-Chloro-2,5-pyrrolidinedione Synonym
- N-Chlorosuccinimide Synonym
- Succinchlorimide Synonym
- Succinic N-chloroimide Synonym
- Chlorosuccinimide Synonym
- NSC 8748 Synonym
- NCS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.53 g/mol | CAS Common Chemistry |
| 133.534 g/mol | RDKit | |
| 133.531 g/mol | chempirical lib | |
| Density | 1.65 g/cm³ | CAS Common Chemistry |
| 1.65 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Chlorosuccinimide | CAS Common Chemistry |
| Boiling Point | 216.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1N(Cl)C(=O)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4ClNO2/c5-6-3(7)1-2-4(6)8/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JRNVZBWKYDBUCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150-151 °C | CAS Common Chemistry |
| Name | Chlorosuccinimide | 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 | 0.2892 | RDKit |
| Molar Refractivity | 26.93999999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 132.993056048 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 133.53 g/mol; density = 1.650 g/mL. Edit any field — others recompute live.
