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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 Mass:
94.50 g/mol
Names and Synonyms:
Methyl Chloroformate
Carbonochloridic acid, methyl ester
Formic acid, chloro-, methyl ester
Chloroformic acid methyl ester
Methyl chlorocarbonate
Methyl chloroformate
Chlorocarbonic acid methyl ester
Methoxycarbonyl chloride
Methyl carbonochloridate
Methyl chloroformate ester
Chloro(methoxy)methanone
Identifiers:
SMILES:
COC(=O)Cl
InChI:
InChI=1S/C2H3ClO2/c1-5-2(3)4/h1H3
Key Properties
Boiling Point
71.0 °C
CAS Common Chemistry
Melting Point
-61 °C
CAS Common Chemistry
Density
1.22 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 94.50 g/mol | CAS Common Chemistry |
| 94.49700000000001 g/mol | RDKit | |
| 93.982157016 g/mol | RDKit | |
| Density | 1.22 g/cm³ | CAS Common Chemistry |
| 1.223 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_chloroformate | CAS Common Chemistry |
| Boiling Point | 71.0 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)OC | CAS Common Chemistry |
| InChI | InChI=1S/C2H3ClO2/c1-5-2(3)4/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XMJHPCRAQCTCFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -61 °C | CAS Common Chemistry |
| Name | Methyl chloroformate | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.9916 | RDKit |
| Molar Refractivity | 18.257999999999996 | RDKit |
