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Chloromethyl Chloroformate
CAS: 22128-62-7 | C2H2Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22128-62-7
Molecular Formula:
C2H2Cl2O2
Molecular Weight:
128.942 g/mol
Names and Synonyms:
Chloromethyl Chloroformate
1-Chloromethyl chloroformate
Chloromethyl chlorocarbonate
Chloroformic acid chloromethyl ester
Chloromethyl carbonochloridate
Chloromethoxycarbonyl chloride
Chloromethyl chloroformate
Formic acid, chloro-, chloromethyl ester
Carbonochloridic acid, chloromethyl ester
Identifiers:
SMILES:
O=C(Cl)OCCl
InChI:
InChI=1S/C2H2Cl2O2/c3-1-6-2(4)5/h1H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.942 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.943184664 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.5581 | RDKit |
| molecular_mass | 128.94 g/mol | Legacy Database |
| density | 1.46 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Chloromethyl_chloroformate None | Legacy Database |
| cas-boiling-point | 107 °C None | Legacy Database |
| cas-canonical-smile | O=C(Cl)OCCl None | Legacy Database |
| cas-density | 1.456 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H2Cl2O2/c3-1-6-2(4)5/h1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=JYWJULGYGOLCGW-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Chloromethyl chloroformate None | Legacy Database |
| wikipedia-name | Chloromethyl chloroformate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.053999999999995 | RDKit |
