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1-Chloromethanesulfonyl Chloride
CAS: 3518-65-8 | CH2Cl2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3518-65-8
Molecular Formula:
CH2Cl2O2S
Molecular Weight:
148.998 g/mol
Names and Synonyms:
1-Chloromethanesulfonyl Chloride
Methanesulfonyl chloride, 1-chloro-
Methanesulfonyl chloride, chloro-
1-Chloromethanesulfonyl chloride
Chloromethanesulfonyl chloride
(Chloromethyl)sulfonyl chloride
Identifiers:
SMILES:
O=S(=O)(Cl)CCl
InChI:
InChI=1S/CH2Cl2O2S/c2-1-6(3,4)5/h1H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.915255664 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 34.14 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.7513000000000001 | RDKit |
| molecular_mass | 149.00 g/mol | Legacy Database |
| density | 1.64 g/cm³ | Legacy Database |
| cas-boiling-point | 60 °C None | Legacy Database |
| cas-canonical-smile | O=S(=O)(Cl)CCl None | Legacy Database |
| cas-density | 1.638 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/CH2Cl2O2S/c2-1-6(3,4)5/h1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=KQDDQXNVESLJNO-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Chloromethanesulfonyl chloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.492799999999995 | RDKit |
