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Molecule
Propionyl Chloride
CAS: 79-03-8 · C3H5ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 79-03-8
- Molecular Formula
- C3H5ClO
- Molecular Mass
- 92.52 g/mol
Identifiers
CAS Registry Number
79-03-8
SMILES
CCC(=O)Cl
InChI Key
RZWZRACFZGVKFM-UHFFFAOYSA-N
InChI
InChI=1S/C3H5ClO/c1-2-3(4)5/h2H2,1H3
Names and Synonyms
- Propionyl Chloride Common Name
- Propanoyl chloride Synonym
- Propionyl chloride Synonym
- Propionic acid chloride Synonym
- Chloro ethyl ketone Synonym
- NSC 83547 Synonym
- Propionoyl chloride Synonym
- Prorionyl chloride Synonym
- Ethyl chloroform Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | -94 °C | CAS Common Chemistry |
| Name | Propionyl chloride | CAS Common Chemistry |
| Molecular Mass | 92.52 g/mol | CAS Common Chemistry |
| 92.525 g/mol | RDKit | |
| 92.522 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Propionyl_chloride | CAS Common Chemistry |
| Boiling Point | 80 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)CC | CAS Common Chemistry |
| InChI | InChI=1S/C3H5ClO/c1-2-3(4)5/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RZWZRACFZGVKFM-UHFFFAOYSA-N | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.1618 | RDKit |
| Molar Refractivity | 21.150999999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 92.00289246 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 92.52 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5ClO.
