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Chloroethyl Chloroformate
CAS: 50893-53-3 | C3H4Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50893-53-3
Molecular Formula:
C3H4Cl2O2
Molecular Weight:
142.969 g/mol
Names and Synonyms:
Chloroethyl Chloroformate
Carbonochloridic acid, 1-chloroethyl ester
1-Chloroethyl chloroformate
α-Chloroethyl chloroformate
1-Chloroethyl carbonochloridate
α-Chloroethoxycarbonyl chloride
Chloroformic acid 1-chloroethyl ester
1-Chlorocarbonyloxy-1-chloroethane
Chloro(1-chloroethoxy)methanone
Identifiers:
SMILES:
CC(Cl)OC(=O)Cl
InChI:
InChI=1S/C3H4Cl2O2/c1-2(4)7-3(5)6/h2H,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 142.97 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Chloroethyl_chloroformate None | Legacy Database |
| cas-boiling-point | 118-119 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=C(Cl)OC(Cl)C None | Legacy Database |
| cas-inchi | InChI=1S/C3H4Cl2O2/c1-2(4)7-3(5)6/h2H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QOPVNWQGBQYBBP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 55-56 °C None | Legacy Database |
| cas-name | 1-Chloroethyl chloroformate None | Legacy Database |
| wikipedia-name | Chloroethyl chloroformate None | Legacy Database |
| LogP | 1.9466 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.969 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 141.958834728 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.648999999999994 | RDKit |
