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Molecule
Methyl 2-Chloroacrylate
CAS: 80-63-7 · C4H5ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80-63-7
- Molecular Formula
- C4H5ClO2
- Molecular Mass
- 120.53 g/mol
Identifiers
CAS Registry Number
80-63-7
SMILES
C=C(Cl)C(=O)OC
InChI Key
AWJZTPWDQYFQPQ-UHFFFAOYSA-N
InChI
InChI=1S/C4H5ClO2/c1-3(5)4(6)7-2/h1H2,2H3
Names and Synonyms
- Methyl 2-Chloroacrylate Common Name
- 2-Propenoic acid, 2-chloro-, methyl ester Synonym
- Acrylic acid, 2-chloro-, methyl ester Synonym
- Methyl 2-chloro-2-propenoate Synonym
- Methyl α-chloroacrylate Synonym
- Methyl 2-chloroacrylate Synonym
- Methyl 2-chloropropenoate Synonym
- 2-Chloroacrylic acid methyl ester Synonym
- NSC 32608 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.53 g/mol | CAS Common Chemistry |
| 120.53499999999998 g/mol | RDKit | |
| 120.535 g/mol | RDKit | |
| 120.532 g/mol | chempirical lib | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.189 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_2-chloroacrylate | 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 |
| 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 |
| 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 | 52 °C @ 51 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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.
External Resources
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MW = 120.53 g/mol; density = 1.190 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5ClO2.
