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Dichloroacetyl Chloride
CAS: 79-36-7 | C2HCl3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79-36-7
Molecular Formula:
C2HCl3O
Molecular Weight:
147.388 g/mol
Names and Synonyms:
Dichloroacetyl Chloride
Dichloroacetic acid chloride
α,α-Dichloroacetyl chloride
Dichloroacetyl chloride
Dichloroethanoyl chloride
Dichloracetyl chloride
2,2-Dichloroacetyl chloride
Acetyl chloride, dichloro-
Acetyl chloride, 2,2-dichloro-
Identifiers:
SMILES:
O=C(Cl)C(Cl)Cl
InChI:
InChI=1S/C2HCl3O/c3-1(4)2(5)6/h1H
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 | 147.39 g/mol | Legacy Database |
| density | 1.53 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Dichloroacetyl_chloride None | Legacy Database |
| cas-boiling-point | 107-108 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=C(Cl)C(Cl)Cl None | Legacy Database |
| cas-density | 1.5315 g/cm3 @ Temp: 16 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2HCl3O/c3-1(4)2(5)6/h1H None | Legacy Database |
| cas-inchi-key | InChIKey=FBCCMZVIWNDFMO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | <25 °C None | Legacy Database |
| cas-name | Dichloroacetyl chloride None | Legacy Database |
| wikipedia-name | Dichloroacetyl chloride None | Legacy Database |
| LogP | 1.5555 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.388 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.909297692 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 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 | 26.353999999999996 | RDKit |
