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Methyl 2-Chloroacrylate
CAS: 80-63-7 | C4H5ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80-63-7
Molecular Formula:
C4H5ClO2
Molecular Weight:
120.53499999999998 g/mol
Names and Synonyms:
Methyl 2-Chloroacrylate
NSC 32608
2-Chloroacrylic acid methyl ester
Methyl 2-chloropropenoate
Methyl 2-chloroacrylate
Methyl α-chloroacrylate
Methyl 2-chloro-2-propenoate
Acrylic acid, 2-chloro-, methyl ester
2-Propenoic acid, 2-chloro-, methyl ester
Identifiers:
SMILES:
C=C(Cl)C(=O)OC
InChI:
InChI=1S/C4H5ClO2/c1-3(5)4(6)7-2/h1H2,2H3
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 |
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 120.53 g/mol | Legacy Database |
| density | 1.19 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methyl_2-chloroacrylate None | Legacy Database |
| cas-boiling-point | 52 °C @ Press: 51 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OC)C(Cl)=C None | Legacy Database |
| cas-density | 1.189 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H5ClO2/c1-3(5)4(6)7-2/h1H2,2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=AWJZTPWDQYFQPQ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Methyl 2-chloro-2-propenoate None | Legacy Database |
| wikipedia-name | Methyl 2-chloroacrylate None | Legacy Database |
| LogP | 0.9118999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 120.53499999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 119.99780708 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.008999999999993 | RDKit |
