Back to Search
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 Mass:
120.53 g/mol
Names and Synonyms:
Methyl 2-Chloroacrylate
2-Propenoic acid, 2-chloro-, methyl ester
Acrylic acid, 2-chloro-, methyl ester
Methyl 2-chloro-2-propenoate
Methyl α-chloroacrylate
Methyl 2-chloroacrylate
Methyl 2-chloropropenoate
2-Chloroacrylic acid methyl ester
NSC 32608
Identifiers:
SMILES:
C=C(Cl)C(=O)OC
InChI:
InChI=1S/C4H5ClO2/c1-3(5)4(6)7-2/h1H2,2H3
Key Properties
Boiling Point
52 °C @ Press: 51 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 |
| 120.53499999999998 g/mol | RDKit | |
| 119.99780708 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.189 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_2-chloroacrylate | CAS Common Chemistry |
| Boiling Point | 52 °C @ Press: 51 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(Cl)=C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5ClO2/c1-3(5)4(6)7-2/h1H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AWJZTPWDQYFQPQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2-chloro-2-propenoate | CAS Common Chemistry |
| Methyl 2-chloroacrylate | CAS Common Chemistry | |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.9118999999999999 | RDKit |
| Molar Refractivity | 27.008999999999993 | RDKit |
