Back to Search
Molecule
Ethenyl 2-Chloroacetate
CAS: 2549-51-1 · C4H5ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2549-51-1
- Molecular Formula
- C4H5ClO2
- Molecular Mass
- 120.53 g/mol
Identifiers
CAS Registry Number
2549-51-1
SMILES
C=COC(=O)CCl
InChI Key
XJELOQYISYPGDX-UHFFFAOYSA-N
InChI
InChI=1S/C4H5ClO2/c1-2-7-4(6)3-5/h2H,1,3H2
Names and Synonyms
- Ethenyl 2-Chloroacetate Synonym
- Acetic acid, 2-chloro-, ethenyl ester Synonym
- Acetic acid, chloro-, vinyl ester Synonym
- Acetic acid, chloro-, ethenyl ester Synonym
- Ethenyl 2-chloroacetate Synonym
- Vinyl chloroacetate Synonym
- Vinyl monochloroacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.53 g/mol | CAS Common Chemistry |
| 120.535 g/mol | RDKit | |
| 120.532 g/mol | chempirical lib | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.187 g/cm3 @ 24 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC=C)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C4H5ClO2/c1-2-7-4(6)3-5/h2H,1,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XJELOQYISYPGDX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethenyl 2-chloroacetate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.9118999999999999 | RDKit |
| 0.9119 | RDKit | |
| Molar Refractivity | 27.008999999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 119.99780708 g/mol | RDKit |
| Boiling Point | 63-70 °C @ 55 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 120.53 g/mol; density = 1.190 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5ClO2.
