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Chloroacetyl Chloride
CAS: 79-04-9 | C2H2Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79-04-9
Molecular Formula:
C2H2Cl2O
Molecular Mass:
112.94 g/mol
Names and Synonyms:
Chloroacetyl Chloride
Acetyl chloride, 2-chloro-
Acetyl chloride, chloro-
2-Chloroacetyl chloride
Chloroacetyl chloride
Chloracetyl chloride
Monochloroacetyl chloride
Chloroacetic chloride
Chloroacetic acid chloride
Chloroethanoyl chloride
α-Chloroacetic chloride
9: PN: WO2007101224 PAGE: 36 claimed sequence
Identifiers:
SMILES:
O=C(Cl)CCl
InChI:
InChI=1S/C2H2Cl2O/c3-1-2(4)5/h1H2
Key Properties
Boiling Point
106 °C
CAS Common Chemistry
Melting Point
-21.77 °C
CAS Common Chemistry
Density
1.42 g/cm³
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 | 112.94 g/mol | CAS Common Chemistry |
| 112.94300000000001 g/mol | RDKit | |
| 111.948270044 g/mol | RDKit | |
| Density | 1.42 g/cm³ | CAS Common Chemistry |
| 1.4202 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chloroacetyl_chloride | CAS Common Chemistry |
| Boiling Point | 106 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C2H2Cl2O/c3-1-2(4)5/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VGCXGMAHQTYDJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -21.77 °C | CAS Common Chemistry |
| Name | Chloroacetyl 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 | 0.9906 | RDKit |
| Molar Refractivity | 21.58 | RDKit |
