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Molecule
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 Mass
- 124.57 g/mol
Identifiers
CAS Registry Number
97-97-2
SMILES
COC(CCl)OC
InChI Key
CRZJPEIBPQWDGJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H9ClO2/c1-6-4(3-5)7-2/h4H,3H2,1-2H3
Names and Synonyms
- Chloroacetaldehyde Dimethyl Acetal Common Name
- Ethane, 2-chloro-1,1-dimethoxy- Synonym
- Acetaldehyde, chloro-, dimethyl acetal Synonym
- 2-Chloro-1,1-dimethoxyethane Synonym
- Chloroacetaldehyde dimethyl acetal Synonym
- 2-Chloroacetaldehyde dimethyl acetal Synonym
- 1-Chloro-2,2-dimethoxyethane Synonym
- 1,1-Dimethoxy-2-chloroethane Synonym
- NSC 60388 Synonym
- 2,2-Dimethoxyethyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.57 g/mol | CAS Common Chemistry |
| 124.56700000000001 g/mol | RDKit | |
| 124.567 g/mol | RDKit | |
| 124.564 g/mol | chempirical lib | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.0980 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 127.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C4H9ClO2/c1-6-4(3-5)7-2/h4H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CRZJPEIBPQWDGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Chloroacetaldehyde dimethyl acetal | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 0.8441000000000001 | RDKit |
| 0.8441 | RDKit | |
| Molar Refractivity | 28.525999999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 124.029107208 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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
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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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Quick conversion
MW = 124.57 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9ClO2.
