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Chloroethyl Acrylate
CAS: 2206-89-5 | C5H7ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2206-89-5
Molecular Formula:
C5H7ClO2
Molecular Weight:
134.562 g/mol
Names and Synonyms:
Chloroethyl Acrylate
2-Chloroethyl prop-2-enoate
NSC 65162
NSC 18592
β-Chloroethyl acrylate
Acrylic acid β-chloroethyl ester
2-Chloroethyl acrylate
Chloroethyl acrylate
Ethanol, 2-chloro-, acrylate
Acrylic acid, 2-chloroethyl ester
2-Propenoic acid, 2-chloroethyl ester
Identifiers:
SMILES:
C=CC(=O)OCCCl
InChI:
InChI=1S/C5H7ClO2/c1-2-5(7)8-4-3-6/h2H,1,3-4H2
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 | 134.562 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.013457144 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.9543999999999999 | RDKit |
| molecular_mass | 134.56 g/mol | Legacy Database |
| cas-boiling-point | 64-66 °C @ Press: 20 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OCCCl)C=C None | Legacy Database |
| cas-inchi | InChI=1S/C5H7ClO2/c1-2-5(7)8-4-3-6/h2H,1,3-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=WHBAYNMEIXUTJV-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Chloroethyl acrylate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.875999999999987 | RDKit |
