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Chloroethylene Carbonate
CAS: 3967-54-2 | C3H3ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3967-54-2
Molecular Formula:
C3H3ClO3
Molecular Weight:
122.50699999999999 g/mol
Names and Synonyms:
Chloroethylene Carbonate
1,2-Ethanediol, 1-chloro-, cyclic carbonate
1,3-Dioxolan-2-one, 4-chloro-
Carbonic acid, cyclic chloroethylene ester
Carbonic acid, chloroethylene ester
4-Chloro-1,3-dioxolan-2-one
1,2-Ethanediol, chloro-, cyclic carbonate
Chloroethylene carbonate
Cyclic chloroethylene carbonate
NSC 74446
Identifiers:
SMILES:
O=C1OCC(Cl)O1
InChI:
InChI=1S/C3H3ClO3/c4-2-1-6-3(5)7-2/h2H,1H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 122.50699999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 121.977071636 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 35.53 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.7181 | RDKit |
| molecular_mass | 122.51 g/mol | Legacy Database |
| density | 1.51 g/cm³ | Legacy Database |
| cas-boiling-point | 212 °C @ Press: 735 Torr None | Legacy Database |
| cas-canonical-smile | O=C1OCC(Cl)O1 None | Legacy Database |
| cas-density | 1.513 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H3ClO3/c4-2-1-6-3(5)7-2/h2H,1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=OYOKPDLAMOMTEE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Chloroethylene carbonate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.073999999999995 | RDKit |
