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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
Common Name
Ethyl chloroform
Synonym
Prorionyl chloride
Synonym
Propionoyl chloride
Synonym
NSC 83547
Synonym
Chloro ethyl ketone
Synonym
Propionic acid chloride
Synonym
Propionyl chloride
Synonym
Propanoyl chloride
Synonym
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| 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 |
| LogP | 1.1618 | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.150999999999993 | RDKit |