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Methyl Chloroformate
CAS: 79-22-1 | C2H3ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79-22-1
Molecular Formula:
C2H3ClO2
Molecular Weight:
94.49700000000001 g/mol
Names and Synonyms:
Methyl Chloroformate
Common Name
Chloro(methoxy)methanone
Synonym
Methyl chloroformate ester
Synonym
Methyl carbonochloridate
Synonym
Methoxycarbonyl chloride
Synonym
Chlorocarbonic acid methyl ester
Synonym
Methyl chloroformate
Synonym
Methyl chlorocarbonate
Synonym
Chloroformic acid methyl ester
Synonym
Formic acid, chloro-, methyl ester
Synonym
Carbonochloridic acid, methyl ester
Synonym
Identifiers:
SMILES:
COC(=O)Cl
InChI:
InChI=1S/C2H3ClO2/c1-5-2(3)4/h1H3
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 | 94.50 g/mol | Legacy Database |
| density | 1.22 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methyl_chloroformate None | Legacy Database |
| cas-boiling-point | 71.0 °C None | Legacy Database |
| cas-canonical-smile | O=C(Cl)OC None | Legacy Database |
| cas-density | 1.223 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H3ClO2/c1-5-2(3)4/h1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=XMJHPCRAQCTCFT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -61 °C None | Legacy Database |
| cas-name | Methyl chloroformate None | Legacy Database |
| wikipedia-name | Methyl chloroformate None | Legacy Database |
| LogP | 0.9916 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 94.49700000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 93.982157016 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 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 | 18.257999999999996 | RDKit |