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2-(Chloromethyl)-1,3-Dioxolane
CAS: 2568-30-1 | C4H7ClO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
2568-30-1
Molecular Formula:
C4H7ClO2
Molecular Mass:
122.55 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
Key Properties
Boiling Point
158 °C
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 | 122.55 g/mol | CAS Common Chemistry |
| 122.551 g/mol | RDKit | |
| 122.013457144 g/mol | RDKit | |
| Boiling Point | 158 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC1OCCO1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H7ClO2/c5-3-4-6-1-2-7-4/h4H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IKZOMJGRWIOEDP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Chloromethyl)-1,3-dioxolane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 0.5981 | RDKit |
| Molar Refractivity | 26.411999999999992 | RDKit |
