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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 Mass:
126.93 g/mol
Names and Synonyms:
Oxalyl Chloride
Ethanedioyl dichloride
Oxalyl chloride
Oxalic acid dichloride
Oxaloyl chloride
Oxalyl dichloride
Oxalic dichloride
Ethanedioyl chloride
Oxalic acid chloride
Oxaloyl dichloride
Dichlorooxalic acid
Identifiers:
SMILES:
O=C(Cl)C(=O)Cl
InChI:
InChI=1S/C2Cl2O2/c3-1(5)2(4)6
Key Properties
Boiling Point
63.5 °C
CAS Common Chemistry
Melting Point
-16 °C
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 | 126.93 g/mol | CAS Common Chemistry |
| 126.926 g/mol | RDKit | |
| 125.9275346 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Oxalyl_chloride | CAS Common Chemistry |
| Boiling Point | 63.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C2Cl2O2/c3-1(5)2(4)6 | CAS Common Chemistry |
| InChI Key | InChIKey=CTSLXHKWHWQRSH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -16 °C | CAS Common Chemistry |
| Name | Oxalyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 0.5172 | RDKit |
| Molar Refractivity | 21.72 | RDKit |
