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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
Chloro(methoxy)methanone
Methyl chloroformate ester
Methyl carbonochloridate
Methoxycarbonyl chloride
Chlorocarbonic acid methyl ester
Methyl chloroformate
Methyl chlorocarbonate
Chloroformic acid methyl ester
Formic acid, chloro-, methyl ester
Carbonochloridic acid, methyl ester
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
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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.9916 | RDKit |
| 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 18.257999999999996 | RDKit |
