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Molecule
Chloromethyl Chloroformate
CAS: 22128-62-7 · C2H2Cl2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22128-62-7
- Molecular Formula
- C2H2Cl2O2
- Molecular Mass
- 128.94 g/mol
Identifiers
CAS Registry Number
22128-62-7
SMILES
O=C(Cl)OCCl
InChI Key
JYWJULGYGOLCGW-UHFFFAOYSA-N
InChI
InChI=1S/C2H2Cl2O2/c3-1-6-2(4)5/h1H2
Names and Synonyms
- Chloromethyl Chloroformate Common Name
- Carbonochloridic acid, chloromethyl ester Synonym
- Formic acid, chloro-, chloromethyl ester Synonym
- Chloromethyl chloroformate Synonym
- Chloromethoxycarbonyl chloride Synonym
- Chloromethyl carbonochloridate Synonym
- Chloroformic acid chloromethyl ester Synonym
- Chloromethyl chlorocarbonate Synonym
- 1-Chloromethyl chloroformate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.94 g/mol | CAS Common Chemistry |
| 128.942 g/mol | RDKit | |
| 128.936 g/mol | chempirical lib | |
| Density | 1.46 g/cm³ | CAS Common Chemistry |
| 1.456 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chloromethyl_chloroformate | CAS Common Chemistry |
| Boiling Point | 107 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)OCCl | CAS Common Chemistry |
| InChI | InChI=1S/C2H2Cl2O2/c3-1-6-2(4)5/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JYWJULGYGOLCGW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Chloromethyl chloroformate | 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 | 26.3 Ų | RDKit |
| LogP | 1.5581 | RDKit |
| Molar Refractivity | 23.053999999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 127.943184664 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 128.94 g/mol; density = 1.460 g/mL. Edit any field — others recompute live.
