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2-Chloropropanoyl Chloride
CAS: 7623-09-8 | C3H4Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7623-09-8
Molecular Formula:
C3H4Cl2O
Molecular Mass:
126.97 g/mol
Names and Synonyms:
2-Chloropropanoyl Chloride
Propanoyl chloride, 2-chloro-
Propionyl chloride, 2-chloro-
2-Chloropropanoyl chloride
2-Chloropropionyl chloride
α-Chloropropionyl chloride
α-Chloropropanoyl chloride
α-Chloropropionic acid chloride
α-Methylchloroacetyl chloride
(±)-2-Chloropropionyl chloride
2-Chloro-2-methylacetyl chloride
Identifiers:
SMILES:
CC(Cl)C(=O)Cl
InChI:
InChI=1S/C3H4Cl2O/c1-2(4)3(5)6/h2H,1H3
Key Properties
Boiling Point
144 °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 | 126.97 g/mol | CAS Common Chemistry |
| 125.963920108 g/mol | RDKit | |
| Boiling Point | 144 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C(Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H4Cl2O/c1-2(4)3(5)6/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JEQDSBVHLKBEIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloropropanoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 1.3791 | RDKit |
| Molar Refractivity | 26.174999999999997 | RDKit |
