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Chloromethyl Chlorosulfate
CAS: 49715-04-0 | CH2Cl2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
49715-04-0
Molecular Formula:
CH2Cl2O3S
Molecular Mass:
165.00 g/mol
Names and Synonyms:
Chloromethyl Chlorosulfate
Chlorosulfuric acid, chloromethyl ester
Chloromethyl chlorosulfate
Chloromethoxysulfonyl chloride
Chloromethyl sulfurochloridate
Identifiers:
SMILES:
O=S(=O)(Cl)OCCl
InChI:
InChI=1S/CH2Cl2O3S/c2-1-6-7(3,4)5/h1H2
Key Properties
Boiling Point
153-155 °C @ Press: 750 Torr
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 | 165.00 g/mol | CAS Common Chemistry |
| 164.99699999999999 g/mol | RDKit | |
| 163.910170284 g/mol | RDKit | |
| Density | 1.63 g/cm³ | CAS Common Chemistry |
| 1.63 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 153-155 °C @ Press: 750 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(Cl)OCCl | CAS Common Chemistry |
| InChI | InChI=1S/CH2Cl2O3S/c2-1-6-7(3,4)5/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PJBIHXWYDMFGCV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Chloromethyl chlorosulfate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 0.6829000000000001 | RDKit |
| Molar Refractivity | 26.577799999999996 | RDKit |
