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Ethyl Chlorothioformate
CAS: 2941-64-2 | C3H5ClOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2941-64-2
Molecular Formula:
C3H5ClOS
Molecular Mass:
124.59 g/mol
Names and Synonyms:
Ethyl Chlorothioformate
Carbonochloridothioic acid, S-ethyl ester
Formic acid, chlorothio-, S-ethyl ester
S-Ethyl chlorothioformate
Ethyl chlorothioformate
Ethylthiol chloroformate
S-Ethyl thiochloroformate
Ethyl thiochloroformate
S-Ethyl carbonochloridothioate
S-Ethyl chlorothiocarbonate
Thioethoxycarbonyl chloride
Ethylthiocarbonyl chloride
Identifiers:
SMILES:
CCSC(=O)Cl
InChI:
InChI=1S/C3H5ClOS/c1-2-6-3(4)5/h2H2,1H3
Key Properties
Boiling Point
136 °C @ Press: 760 Torr
CAS Common Chemistry
Density
1.84 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 | 124.59 g/mol | CAS Common Chemistry |
| 124.592 g/mol | RDKit | |
| 123.97496346 g/mol | RDKit | |
| Density | 1.84 g/cm³ | CAS Common Chemistry |
| 1.84 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 136 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)SCC | CAS Common Chemistry |
| InChI | InChI=1S/C3H5ClOS/c1-2-6-3(4)5/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QCMHWZUFWLOOGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl chlorothioformate | 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 | 17.07 Ų | RDKit |
| LogP | 2.0983 | RDKit |
| Molar Refractivity | 29.38099999999999 | RDKit |
