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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 Mass:
149.00 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
Key Properties
Boiling Point
60 °C
CAS Common Chemistry
Density
1.64 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 | 149.00 g/mol | CAS Common Chemistry |
| 148.998 g/mol | RDKit | |
| 147.915255664 g/mol | RDKit | |
| Density | 1.64 g/cm³ | CAS Common Chemistry |
| 1.638 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Boiling Point | 60 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(Cl)CCl | CAS Common Chemistry |
| InChI | InChI=1S/CH2Cl2O2S/c2-1-6(3,4)5/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KQDDQXNVESLJNO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloromethanesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 0.7513000000000001 | RDKit |
| Molar Refractivity | 25.492799999999995 | RDKit |
