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2-(Chloromethyl)-1,3-Dioxolane
CAS: 2568-30-1 | C4H7ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2568-30-1
Molecular Formula:
C4H7ClO2
Molecular Weight:
122.551 g/mol
Names and Synonyms:
2-(Chloromethyl)-1,3-Dioxolane
1,3-Dioxolane, 2-(chloromethyl)-
2-(Chloromethyl)-1,3-dioxolane
2-Chloromethyldioxolane
Chloroacetaldehyde ethylene glycol
NSC 319115
Identifiers:
SMILES:
ClCC1OCCO1
InChI:
InChI=1S/C4H7ClO2/c5-3-4-6-1-2-7-4/h4H,1-3H2
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 | 122.55 g/mol | Legacy Database |
| cas-boiling-point | 158 °C None | Legacy Database |
| cas-canonical-smile | ClCC1OCCO1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H7ClO2/c5-3-4-6-1-2-7-4/h4H,1-3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=IKZOMJGRWIOEDP-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-(Chloromethyl)-1,3-dioxolane None | Legacy Database |
| LogP | 0.5981 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 122.551 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 122.013457144 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 | 1 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 | 26.411999999999992 | RDKit |
