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Chloroacetaldehyde Dimethyl Acetal
CAS: 97-97-2 | C4H9ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
97-97-2
Molecular Formula:
C4H9ClO2
Molecular Weight:
124.56700000000001 g/mol
Names and Synonyms:
Chloroacetaldehyde Dimethyl Acetal
2,2-Dimethoxyethyl chloride
NSC 60388
1,1-Dimethoxy-2-chloroethane
1-Chloro-2,2-dimethoxyethane
2-Chloroacetaldehyde dimethyl acetal
Chloroacetaldehyde dimethyl acetal
2-Chloro-1,1-dimethoxyethane
Acetaldehyde, chloro-, dimethyl acetal
Ethane, 2-chloro-1,1-dimethoxy-
Identifiers:
SMILES:
COC(CCl)OC
InChI:
InChI=1S/C4H9ClO2/c1-6-4(3-5)7-2/h4H,3H2,1-2H3
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 | 124.57 g/mol | Legacy Database |
| density | 1.10 g/cm³ | Legacy Database |
| cas-boiling-point | 127.5 °C None | Legacy Database |
| cas-canonical-smile | ClCC(OC)OC None | Legacy Database |
| cas-density | 1.0980 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H9ClO2/c1-6-4(3-5)7-2/h4H,3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CRZJPEIBPQWDGJ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Chloroacetaldehyde dimethyl acetal None | Legacy Database |
| LogP | 0.8441000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 124.56700000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 124.029107208 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 18.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.525999999999986 | RDKit |
