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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 Weight:
136.534 g/mol
Names and Synonyms:
Ethyl Oxalyl Chloride
Ethyl oxalochloridate
Ethyl clorooxoacetate
Ethyl oxalyl monochloride
Ethyl chlorooxalate
Ethoxyoxalyl chloride
Oxalyl chloride ethyl ester
1-(Chlorocarbonyl)formic acid ethyl ester
Chlorooxoacetic acid ethyl ester
NSC 80644
Chloroglyoxylic acid ethyl ester
Oxalic acid chloride ethyl ester
Ethyl 2-chloro-2-oxoethanoate
Ethyl (chlorocarbonyl)carboxylate
Oxalic acid ethyl ester chloride
Ethyl oxaloyl chloride
Monoethyl oxalate chloride
Oxalic acid monoethyl ester monochloride
Monoethyl oxalate monochloride
Ethyl (chloroformyl)formate
Monoethyl oxaloyl chloride
Ethyl chlorooxoacetate
Ethyl oxalyl chloride
Ethyl chloroglyoxylate
Oxalic acid monoethyl ester chloride
Ethyl 2-chloro-2-oxoacetate
Ethoxalyl chloride
Glyoxylic acid, chloro-, ethyl ester
Acetic acid, chlorooxo-, ethyl ester
Acetic acid, 2-chloro-2-oxo-, ethyl ester
Identifiers:
SMILES:
CCOC(=O)C(=O)Cl
InChI:
InChI=1S/C4H5ClO3/c1-2-8-4(7)3(5)6/h2H2,1H3
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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 136.53 g/mol | Legacy Database |
cas-boiling-point | 137 °C None | Legacy Database |
cas-canonical-smile | O=C(Cl)C(=O)OCC None | Legacy Database |
cas-inchi | InChI=1S/C4H5ClO3/c1-2-8-4(7)3(5)6/h2H2,1H3 None | Legacy Database |
cas-inchi-key | InChIKey=OWZFULPEVHKEKS-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 156-158 °C @ Solvent: Ethanol None | Legacy Database |
cas-name | Ethyl oxalyl chloride None | Legacy Database |
LogP | 0.31489999999999996 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 136.534 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 135.9927217 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 8 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 3 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 2 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 27.49299999999999 | RDKit |