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Dichloroacetaldehyde Diethyl Acetal
CAS: 619-33-0 | C6H12Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
619-33-0
Molecular Formula:
C6H12Cl2O2
Molecular Mass:
187.07 g/mol
Names and Synonyms:
Dichloroacetaldehyde Diethyl Acetal
Ethane, 1,1-dichloro-2,2-diethoxy-
Acetaldehyde, dichloro-, diethyl acetal
1,1-Dichloro-2,2-diethoxyethane
Dichloroacetaldehyde diethyl acetal
2,2-Dichloro-1,1-diethoxyethane
Identifiers:
SMILES:
CCOC(OCC)C(Cl)Cl
InChI:
InChI=1S/C6H12Cl2O2/c1-3-9-6(5(7)8)10-4-2/h5-6H,3-4H2,1-2H3
Key Properties
Boiling Point
183.5 °C
CAS Common Chemistry
Density
1.16 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 | 187.07 g/mol | CAS Common Chemistry |
| 187.066 g/mol | RDKit | |
| 186.021434984 g/mol | RDKit | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.157 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 183.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClC(Cl)C(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12Cl2O2/c1-3-9-6(5(7)8)10-4-2/h5-6H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CDHLQZJRWKQATP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dichloroacetaldehyde diethyl acetal | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.1892000000000005 | RDKit |
| Molar Refractivity | 42.53400000000002 | RDKit |
