Back to Search
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 Weight:
112.94300000000001 g/mol
Names and Synonyms:
Chloroacetyl Chloride
9: PN: WO2007101224 PAGE: 36 claimed sequence
α-Chloroacetic chloride
Chloroethanoyl chloride
Chloroacetic acid chloride
Chloroacetic chloride
Monochloroacetyl chloride
Chloracetyl chloride
Chloroacetyl chloride
2-Chloroacetyl chloride
Acetyl chloride, chloro-
Acetyl chloride, 2-chloro-
Identifiers:
SMILES:
O=C(Cl)CCl
InChI:
InChI=1S/C2H2Cl2O/c3-1-2(4)5/h1H2
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 | 112.94 g/mol | Legacy Database |
| density | 1.42 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Chloroacetyl_chloride None | Legacy Database |
| cas-boiling-point | 106 °C None | Legacy Database |
| cas-canonical-smile | O=C(Cl)CCl None | Legacy Database |
| cas-density | 1.4202 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H2Cl2O/c3-1-2(4)5/h1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=VGCXGMAHQTYDJK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -21.77 °C None | Legacy Database |
| cas-name | Chloroacetyl chloride None | Legacy Database |
| wikipedia-name | Chloroacetyl chloride None | Legacy Database |
| LogP | 0.9906 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 112.94300000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 111.948270044 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 | 21.58 | RDKit |
