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Molecule
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
Identifiers
CAS Registry Number
79-37-8
SMILES
O=C(Cl)C(=O)Cl
InChI Key
CTSLXHKWHWQRSH-UHFFFAOYSA-N
InChI
InChI=1S/C2Cl2O2/c3-1(5)2(4)6
Names and Synonyms
- Oxalyl Chloride Common Name
- Ethanedioyl dichloride Synonym
- Oxalyl chloride Synonym
- Oxalic acid dichloride Synonym
- Oxaloyl chloride Synonym
- Oxalyl dichloride Synonym
- Oxalic dichloride Synonym
- Ethanedioyl chloride Synonym
- Oxalic acid chloride Synonym
- Oxaloyl dichloride Synonym
- Dichlorooxalic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.93 g/mol | CAS Common Chemistry |
| 126.926 g/mol | RDKit | |
| 126.92 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 125.9275346 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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
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MW = 126.93 g/mol. Edit any field — others recompute live.
