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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
Names and Synonyms:
Ethenyl 2-Chloroacetate
Acetic acid, 2-chloro-, ethenyl ester
Acetic acid, chloro-, vinyl ester
Acetic acid, chloro-, ethenyl ester
Ethenyl 2-chloroacetate
Vinyl chloroacetate
Vinyl monochloroacetate
Identifiers:
SMILES:
C=COC(=O)CCl
InChI:
InChI=1S/C4H5ClO2/c1-2-7-4(6)3-5/h2H,1,3H2
Key Properties
Boiling Point
63-70 °C @ Press: 55 Torr
CAS Common Chemistry
Density
1.19 g/cm³
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 | 120.53 g/mol | CAS Common Chemistry |
| 120.535 g/mol | RDKit | |
| 119.99780708 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.187 g/cm3 @ Temp: 24 °C | CAS Common Chemistry | |
| Boiling Point | 63-70 °C @ Press: 55 Torr | 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 |
| Molar Refractivity | 27.008999999999993 | RDKit |
