Back to Search
Molecule
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
Identifiers
CAS Registry Number
50893-53-3
SMILES
CC(Cl)OC(=O)Cl
InChI Key
QOPVNWQGBQYBBP-UHFFFAOYSA-N
InChI
InChI=1S/C3H4Cl2O2/c1-2(4)7-3(5)6/h2H,1H3
Names and Synonyms
- Chloroethyl Chloroformate Synonym
- Carbonochloridic acid, 1-chloroethyl ester Synonym
- 1-Chloroethyl chloroformate Synonym
- α-Chloroethyl chloroformate Synonym
- 1-Chloroethyl carbonochloridate Synonym
- α-Chloroethoxycarbonyl chloride Synonym
- Chloroformic acid 1-chloroethyl ester Synonym
- 1-Chlorocarbonyloxy-1-chloroethane Synonym
- Chloro(1-chloroethoxy)methanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.97 g/mol | CAS Common Chemistry |
| 142.969 g/mol | RDKit | |
| 142.963 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chloroethyl_chloroformate | 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 141.958834728 g/mol | RDKit |
| Boiling Point | 118-119 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 142.97 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4Cl2O2.
