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Molecule
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 Mass
- 122.51 g/mol
Identifiers
CAS Registry Number
3967-54-2
SMILES
O=C1OCC(Cl)O1
InChI Key
OYOKPDLAMOMTEE-UHFFFAOYSA-N
InChI
InChI=1S/C3H3ClO3/c4-2-1-6-3(5)7-2/h2H,1H2
Names and Synonyms
- Chloroethylene Carbonate Synonym
- 1,2-Ethanediol, 1-chloro-, cyclic carbonate Synonym
- 1,3-Dioxolan-2-one, 4-chloro- Synonym
- Carbonic acid, cyclic chloroethylene ester Synonym
- Carbonic acid, chloroethylene ester Synonym
- 4-Chloro-1,3-dioxolan-2-one Synonym
- 1,2-Ethanediol, chloro-, cyclic carbonate Synonym
- Chloroethylene carbonate Synonym
- Cyclic chloroethylene carbonate Synonym
- NSC 74446 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | O=C1OCC(Cl)O1 | CAS Common Chemistry |
| Molecular Mass | 122.51 g/mol | CAS Common Chemistry |
| 122.50699999999999 g/mol | RDKit | |
| 122.507 g/mol | RDKit | |
| 122.504 g/mol | chempirical lib | |
| Density | 1.51 g/cm³ | CAS Common Chemistry |
| 1.513 g/cm3 @ 25 °C | CAS Common Chemistry | |
| InChI | InChI=1S/C3H3ClO3/c4-2-1-6-3(5)7-2/h2H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OYOKPDLAMOMTEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Chloroethylene carbonate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 0.7181 | RDKit |
| Molar Refractivity | 22.073999999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 121.977071636 g/mol | RDKit |
| Boiling Point | 212 °C @ 735 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 122.51 g/mol; density = 1.510 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H3ClO3.
