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Oxalyl Chloride
CAS: 79-37-8 | C2Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79-37-8
Molecular Formula:
C2Cl2O2
Molecular Weight:
126.926 g/mol
Names and Synonyms:
Oxalyl Chloride
Dichlorooxalic acid
Oxaloyl dichloride
Oxalic acid chloride
Ethanedioyl chloride
Oxalic dichloride
Oxalyl dichloride
Oxaloyl chloride
Oxalic acid dichloride
Oxalyl chloride
Ethanedioyl dichloride
Identifiers:
SMILES:
O=C(Cl)C(=O)Cl
InChI:
InChI=1S/C2Cl2O2/c3-1(5)2(4)6
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 | 126.926 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.9275346 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 34.14 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.5172 | RDKit |
| molecular_mass | 126.93 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Oxalyl_chloride None | Legacy Database |
| cas-boiling-point | 63.5 °C None | Legacy Database |
| cas-canonical-smile | O=C(Cl)C(=O)Cl None | Legacy Database |
| cas-inchi | InChI=1S/C2Cl2O2/c3-1(5)2(4)6 None | Legacy Database |
| cas-inchi-key | InChIKey=CTSLXHKWHWQRSH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -16 °C None | Legacy Database |
| cas-name | Oxalyl chloride None | Legacy Database |
| wikipedia-name | Oxalyl chloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.72 | RDKit |
