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Ethyl Oxalyl Chloride
CAS: 4755-77-5 | C4H5ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4755-77-5
Molecular Formula:
C4H5ClO3
Molecular Mass:
136.53 g/mol
Names and Synonyms:
Ethyl Oxalyl Chloride
Acetic acid, 2-chloro-2-oxo-, ethyl ester
Acetic acid, chlorooxo-, ethyl ester
Glyoxylic acid, chloro-, ethyl ester
Ethoxalyl chloride
Ethyl 2-chloro-2-oxoacetate
Oxalic acid monoethyl ester chloride
Ethyl chloroglyoxylate
Ethyl oxalyl chloride
Ethyl chlorooxoacetate
Monoethyl oxaloyl chloride
Ethyl (chloroformyl)formate
Monoethyl oxalate monochloride
Oxalic acid monoethyl ester monochloride
Monoethyl oxalate chloride
Ethyl oxaloyl chloride
Oxalic acid ethyl ester chloride
Ethyl (chlorocarbonyl)carboxylate
Ethyl 2-chloro-2-oxoethanoate
Oxalic acid chloride ethyl ester
Chloroglyoxylic acid ethyl ester
NSC 80644
Chlorooxoacetic acid ethyl ester
1-(Chlorocarbonyl)formic acid ethyl ester
Oxalyl chloride ethyl ester
Ethoxyoxalyl chloride
Ethyl chlorooxalate
Ethyl oxalyl monochloride
Ethyl clorooxoacetate
Ethyl oxalochloridate
Identifiers:
SMILES:
CCOC(=O)C(=O)Cl
InChI:
InChI=1S/C4H5ClO3/c1-2-8-4(7)3(5)6/h2H2,1H3
Key Properties
Boiling Point
137 °C
CAS Common Chemistry
Melting Point
156-158 °C @ Solvent: Ethanol
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 | 136.53 g/mol | CAS Common Chemistry |
| 136.534 g/mol | RDKit | |
| 135.9927217 g/mol | RDKit | |
| Boiling Point | 137 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H5ClO3/c1-2-8-4(7)3(5)6/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OWZFULPEVHKEKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156-158 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Ethyl oxalyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 0.31489999999999996 | RDKit |
| Molar Refractivity | 27.49299999999999 | RDKit |
