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Methyl Oxalyl Chloride
CAS: 5781-53-3 | C3H3ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5781-53-3
Molecular Formula:
C3H3ClO3
Molecular Mass:
122.51 g/mol
Names and Synonyms:
Methyl Oxalyl Chloride
Acetic acid, 2-chloro-2-oxo-, methyl ester
Glyoxylic acid, chloro-, methyl ester
Acetic acid, chlorooxo-, methyl ester
Methyl chloroglyoxylate
Methyl oxalyl chloride
Methoxalyl chloride
Methyl chlorooxoacetate
Monomethyl oxalate monochloride
Methyl chlorooxalate
Methyl (chloroformyl)formate
Monomethyl oxalate chloride
Methyl (chlorocarbonyl)formate
Oxalic acid methyl ester chloride
Oxalic acid monomethyl ester chloride
Methyl 2-chloro-2-oxoacetate
(Chloro)(oxo)acetic acid methyl ester
Chloroglyoxylic acid methyl ester
Methoxyoxalyl chloride
Identifiers:
SMILES:
COC(=O)C(=O)Cl
InChI:
InChI=1S/C3H3ClO3/c1-7-3(6)2(4)5/h1H3
Key Properties
Boiling Point
119 °C
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 | 122.51 g/mol | CAS Common Chemistry |
| 122.507 g/mol | RDKit | |
| 121.977071636 g/mol | RDKit | |
| Boiling Point | 119 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C3H3ClO3/c1-7-3(6)2(4)5/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZXUQEPZWVQIOJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl oxalyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | -0.07520000000000016 | RDKit |
| Molar Refractivity | 22.875999999999994 | RDKit |
