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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 Weight:
122.507 g/mol
Names and Synonyms:
Methyl Oxalyl Chloride
Methoxyoxalyl chloride
Chloroglyoxylic acid methyl ester
(Chloro)(oxo)acetic acid methyl ester
Methyl 2-chloro-2-oxoacetate
Oxalic acid monomethyl ester chloride
Oxalic acid methyl ester chloride
Methyl (chlorocarbonyl)formate
Monomethyl oxalate chloride
Methyl (chloroformyl)formate
Methyl chlorooxalate
Monomethyl oxalate monochloride
Methyl chlorooxoacetate
Methoxalyl chloride
Methyl oxalyl chloride
Methyl chloroglyoxylate
Acetic acid, chlorooxo-, methyl ester
Glyoxylic acid, chloro-, methyl ester
Acetic acid, 2-chloro-2-oxo-, methyl ester
Identifiers:
SMILES:
COC(=O)C(=O)Cl
InChI:
InChI=1S/C3H3ClO3/c1-7-3(6)2(4)5/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 | 122.507 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 121.977071636 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.07520000000000016 | RDKit |
| molecular_mass | 122.51 g/mol | Legacy Database |
| cas-boiling-point | 119 °C None | Legacy Database |
| cas-canonical-smile | O=C(Cl)C(=O)OC None | Legacy Database |
| cas-inchi | InChI=1S/C3H3ClO3/c1-7-3(6)2(4)5/h1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ZXUQEPZWVQIOJE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Methyl oxalyl chloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.875999999999994 | RDKit |
