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Molecule
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
Identifiers
CAS Registry Number
49715-04-0
SMILES
O=S(=O)(Cl)OCCl
InChI Key
PJBIHXWYDMFGCV-UHFFFAOYSA-N
InChI
InChI=1S/CH2Cl2O3S/c2-1-6-7(3,4)5/h1H2
Names and Synonyms
- Chloromethyl Chlorosulfate Common Name
- Chlorosulfuric acid, chloromethyl ester Synonym
- Chloromethyl chlorosulfate Synonym
- Chloromethoxysulfonyl chloride Synonym
- Chloromethyl sulfurochloridate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.00 g/mol | CAS Common Chemistry |
| 164.99699999999999 g/mol | RDKit | |
| 164.997 g/mol | RDKit | |
| 164.984 g/mol | chempirical lib | |
| Density | 1.63 g/cm³ | CAS Common Chemistry |
| 1.63 g/cm3 | 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 |
| 43.37 Ų | RDKit | |
| LogP | 0.6829000000000001 | RDKit |
| 0.6829 | RDKit | |
| Molar Refractivity | 26.577799999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 163.910170284 g/mol | RDKit |
| Boiling Point | 153-155 °C @ 750 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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
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MW = 165.00 g/mol; density = 1.630 g/mL. Edit any field — others recompute live.
