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Molecule
Methyl Oxalyl Chloride
CAS: 5781-53-3 · C3H3ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5781-53-3
- Molecular Formula
- C3H3ClO3
- Molecular Mass
- 122.51 g/mol
Identifiers
CAS Registry Number
5781-53-3
SMILES
COC(=O)C(=O)Cl
InChI Key
ZXUQEPZWVQIOJE-UHFFFAOYSA-N
InChI
InChI=1S/C3H3ClO3/c1-7-3(6)2(4)5/h1H3
Names and Synonyms
- Methyl Oxalyl Chloride Common Name
- Acetic acid, 2-chloro-2-oxo-, methyl ester Synonym
- Glyoxylic acid, chloro-, methyl ester Synonym
- Acetic acid, chlorooxo-, methyl ester Synonym
- Methyl chloroglyoxylate Synonym
- Methyl oxalyl chloride Synonym
- Methoxalyl chloride Synonym
- Methyl chlorooxoacetate Synonym
- Monomethyl oxalate monochloride Synonym
- Methyl chlorooxalate Synonym
- Methyl (chloroformyl)formate Synonym
- Monomethyl oxalate chloride Synonym
- Methyl (chlorocarbonyl)formate Synonym
- Oxalic acid methyl ester chloride Synonym
- Oxalic acid monomethyl ester chloride Synonym
- Methyl 2-chloro-2-oxoacetate Synonym
- (Chloro)(oxo)acetic acid methyl ester Synonym
- Chloroglyoxylic acid methyl ester Synonym
- Methoxyoxalyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.51 g/mol | CAS Common Chemistry |
| 122.507 g/mol | RDKit | |
| 122.504 g/mol | chempirical lib | |
| 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 |
| 43.37 Ų | RDKit | |
| LogP | -0.07520000000000016 | RDKit |
| -0.0752 | RDKit | |
| Molar Refractivity | 22.875999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 121.977071636 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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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MW = 122.51 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H3ClO3.
