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Chlorosulfuric Acid, Ethyl Ester
CAS: 625-01-4 | C2H5ClO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
625-01-4
Molecular Formula:
C2H5ClO3S
Molecular Mass:
144.58 g/mol
Names and Synonyms:
Chlorosulfuric Acid, Ethyl Ester
Chlorosulfuric acid, ethyl ester
Ethyl chlorosulfate
Ethyl chlorosulfonate
Ethoxysulfonyl chloride
Identifiers:
SMILES:
CCOS(=O)(=O)Cl
InChI:
InChI=1S/C2H5ClO3S/c1-2-6-7(3,4)5/h2H2,1H3
Key Properties
Boiling Point
152.5 °C
CAS Common Chemistry
Density
1.35 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 | 144.58 g/mol | CAS Common Chemistry |
| 144.579 g/mol | RDKit | |
| 143.9647927 g/mol | RDKit | |
| Density | 1.35 g/cm³ | CAS Common Chemistry |
| 1.35 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 152.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(Cl)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C2H5ClO3S/c1-2-6-7(3,4)5/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ASKHTHDBINVNFJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Chlorosulfuric acid, ethyl ester | 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 | 0.5065000000000001 | RDKit |
| Molar Refractivity | 26.39879999999999 | RDKit |
