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Molecule
Methyl Chloroformate
CAS: 79-22-1 · C2H3ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79-22-1
- Molecular Formula
- C2H3ClO2
- Molecular Mass
- 94.50 g/mol
Identifiers
CAS Registry Number
79-22-1
SMILES
COC(=O)Cl
InChI Key
XMJHPCRAQCTCFT-UHFFFAOYSA-N
InChI
InChI=1S/C2H3ClO2/c1-5-2(3)4/h1H3
Names and Synonyms
- Methyl Chloroformate Common Name
- Carbonochloridic acid, methyl ester Synonym
- Formic acid, chloro-, methyl ester Synonym
- Chloroformic acid methyl ester Synonym
- Methyl chlorocarbonate Synonym
- Methyl chloroformate Synonym
- Chlorocarbonic acid methyl ester Synonym
- Methoxycarbonyl chloride Synonym
- Methyl carbonochloridate Synonym
- Methyl chloroformate ester Synonym
- Chloro(methoxy)methanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 94.50 g/mol | CAS Common Chemistry |
| 94.49700000000001 g/mol | RDKit | |
| 94.497 g/mol | RDKit | |
| 94.494 g/mol | chempirical lib | |
| Density | 1.22 g/cm³ | CAS Common Chemistry |
| 1.223 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 93.982157016 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 94.50 g/mol; density = 1.220 g/mL. Edit any field — others recompute live.
