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Dichloroacetaldehyde
CAS: 79-02-7 | C2H2Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79-02-7
Molecular Formula:
C2H2Cl2O
Molecular Weight:
112.94300000000001 g/mol
Names and Synonyms:
Dichloroacetaldehyde
NSC 5207
α,α-Dichloroacetaldehyde
Chloroaldehyde
Dichloroacetaldehyde
2,2-Dichloroacetaldehyde
Acetaldehyde, dichloro-
Acetaldehyde, 2,2-dichloro-
Identifiers:
SMILES:
O=CC(Cl)Cl
InChI:
InChI=1S/C2H2Cl2O/c3-2(4)1-5/h1-2H
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 | 1.44 g/cm³ | Legacy Database |
| cas-boiling-point | 89.2 °C None | Legacy Database |
| cas-canonical-smile | O=CC(Cl)Cl None | Legacy Database |
| cas-density | 1.436 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H2Cl2O/c3-2(4)1-5/h1-2H None | Legacy Database |
| cas-inchi-key | InChIKey=NWQWQKUXRJYXFH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -37.6--37.4 °C None | Legacy Database |
| cas-name | Dichloroacetaldehyde None | Legacy Database |
| LogP | 0.989 | 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 | 21.557999999999996 | RDKit |
