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Molecule
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 Mass
- 112.94 g/mol
Identifiers
CAS Registry Number
79-02-7
SMILES
O=CC(Cl)Cl
InChI Key
NWQWQKUXRJYXFH-UHFFFAOYSA-N
InChI
InChI=1S/C2H2Cl2O/c3-2(4)1-5/h1-2H
Names and Synonyms
- Dichloroacetaldehyde Common Name
- Acetaldehyde, 2,2-dichloro- Synonym
- Acetaldehyde, dichloro- Synonym
- 2,2-Dichloroacetaldehyde Synonym
- Dichloroacetaldehyde Synonym
- Chloroaldehyde Synonym
- α,α-Dichloroacetaldehyde Synonym
- NSC 5207 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.94 g/mol | CAS Common Chemistry |
| 112.94300000000001 g/mol | RDKit | |
| 112.943 g/mol | RDKit | |
| 112.937 g/mol | chempirical lib | |
| Density | 1.44 g/cm³ | CAS Common Chemistry |
| 1.436 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 89.2 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C2H2Cl2O/c3-2(4)1-5/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=NWQWQKUXRJYXFH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -37.6--37.4 °C | CAS Common Chemistry |
| Name | Dichloroacetaldehyde | 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 | 0.989 | RDKit |
| Molar Refractivity | 21.557999999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 111.948270044 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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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.
External Resources
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MW = 112.94 g/mol; density = 1.440 g/mL. Edit any field — others recompute live.
