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Molecule
Vinylene Carbonate
CAS: 872-36-6 · C3H2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 872-36-6
- Molecular Formula
- C3H2O3
- Molecular Mass
- 86.05 g/mol
Identifiers
CAS Registry Number
872-36-6
SMILES
O=c1occo1
InChI Key
VAYTZRYEBVHVLE-UHFFFAOYSA-N
InChI
InChI=1S/C3H2O3/c4-3-5-1-2-6-3/h1-2H
Names and Synonyms
- Vinylene Carbonate Common Name
- 1,3-Dioxol-2-one Synonym
- Carbonic acid, cyclic vinylene ester Synonym
- Vinylene carbonate Synonym
- NSC 20980 Synonym
- NSC 47201 Synonym
- Vinylidene carbonate Synonym
- LBG 84922 Synonym
- 2H-1,3-Dioxol-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 86.05 g/mol | CAS Common Chemistry |
| 86.04599999999999 g/mol | RDKit | |
| 86.046 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Vinylene_carbonate | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=CO1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H2O3/c4-3-5-1-2-6-3/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=VAYTZRYEBVHVLE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 20.5 °C | CAS Common Chemistry |
| Name | Vinylene carbonate | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.35 Ų | RDKit |
| LogP | 0.23279999999999998 | RDKit |
| 0.2328 | RDKit | |
| Molar Refractivity | 17.243999999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 86.00039392400001 g/mol | RDKit |
| Boiling Point | 73-74 °C @ 32 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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.
External Resources
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MW = 86.05 g/mol. Edit any field — others recompute live.
