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Chlorosulfonyl Isocyanate
CAS: 1189-71-5 | CClNO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1189-71-5
Molecular Formula:
CClNO3S
Molecular Mass:
141.54 g/mol
Names and Synonyms:
Chlorosulfonyl Isocyanate
Sulfuryl chloride isocyanate
Isocyanic acid, anhydride with chlorosulfonic acid
Chlorosulfuric acid, anhydride with isocyanic acid
Isocyanic acid, anhydride with chlorosulfuric acid
Chlorosulfonyl isocyanate
N-Chlorosulfonyl isocyanate
Chlorsulfonyl isocyanate
CSI
Sulfonyl chloride isocyanate
Sulfurisocyanatidic chloride
Chlorosulfonamide isocyanate
[(Chlorosulfonyl)imino]methanone
Identifiers:
SMILES:
O=C=NS(=O)(=O)Cl
InChI:
InChI=1S/CClNO3S/c2-7(5,6)3-1-4
Key Properties
Boiling Point
107 °C
CAS Common Chemistry
Melting Point
-44 °C
CAS Common Chemistry
Density
1.63 g/cm³
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 | 141.54 g/mol | CAS Common Chemistry |
| 141.535 g/mol | RDKit | |
| 140.92874154 g/mol | RDKit | |
| Density | 1.63 g/cm³ | CAS Common Chemistry |
| 1.626 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chlorosulfonyl_isocyanate | CAS Common Chemistry |
| Boiling Point | 107 °C | CAS Common Chemistry |
| Canonical SMILES | O=C=NS(=O)(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/CClNO3S/c2-7(5,6)3-1-4 | CAS Common Chemistry |
| InChI Key | InChIKey=WRJWRGBVPUUDLA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -44 °C | CAS Common Chemistry |
| Name | Chlorosulfonyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.57 Ų | RDKit |
| LogP | -0.19419999999999993 | RDKit |
| Molar Refractivity | 22.8943 | RDKit |
