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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
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.

External Resources

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

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