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 Mass:
92.52 g/mol
Names and Synonyms:
Propionyl Chloride
Propanoyl chloride
Propionyl chloride
Propionic acid chloride
Chloro ethyl ketone
NSC 83547
Propionoyl chloride
Prorionyl chloride
Ethyl chloroform
Identifiers:
SMILES:
CCC(=O)Cl
InChI:
InChI=1S/C3H5ClO/c1-2-3(4)5/h2H2,1H3
Key Properties
Boiling Point
80 °C
CAS Common Chemistry
Melting Point
-94 °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 | 92.52 g/mol | CAS Common Chemistry |
| 92.525 g/mol | RDKit | |
| 92.00289246 g/mol | RDKit | |
| 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 |
| Melting Point | -94 °C | CAS Common Chemistry |
| Name | Propionyl chloride | 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 | RDKit |
