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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 Mass:
142.97 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
Key Properties
Boiling Point
118-119 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
55-56 °C
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 | 142.97 g/mol | CAS Common Chemistry |
| 142.969 g/mol | RDKit | |
| 141.958834728 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chloroethyl_chloroformate | CAS Common Chemistry |
| Boiling Point | 118-119 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)OC(Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H4Cl2O2/c1-2(4)7-3(5)6/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QOPVNWQGBQYBBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 55-56 °C | CAS Common Chemistry |
| Name | 1-Chloroethyl chloroformate | CAS Common Chemistry |
| Chloroethyl chloroformate | CAS Common Chemistry | |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.9466 | RDKit |
| Molar Refractivity | 27.648999999999994 | RDKit |
