Back to Search
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 Weight:
92.525 g/mol
Names and Synonyms:
Propionyl Chloride
Ethyl chloroform
Prorionyl chloride
Propionoyl chloride
NSC 83547
Chloro ethyl ketone
Propionic acid chloride
Propionyl chloride
Propanoyl chloride
Identifiers:
SMILES:
CCC(=O)Cl
InChI:
InChI=1S/C3H5ClO/c1-2-3(4)5/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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 92.525 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 92.00289246 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 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 | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.1618 | RDKit |
| molecular_mass | 92.52 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Propionyl_chloride None | Legacy Database |
| cas-boiling-point | 80 °C None | Legacy Database |
| cas-canonical-smile | O=C(Cl)CC None | Legacy Database |
| cas-inchi | InChI=1S/C3H5ClO/c1-2-3(4)5/h2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=RZWZRACFZGVKFM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -94 °C None | Legacy Database |
| cas-name | Propionyl chloride None | Legacy Database |
| wikipedia-name | Propionyl chloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.150999999999993 | RDKit |
