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Molecule
Chloroethyl Acrylate
CAS: 2206-89-5 · C5H7ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2206-89-5
- Molecular Formula
- C5H7ClO2
- Molecular Mass
- 134.56 g/mol
Identifiers
CAS Registry Number
2206-89-5
SMILES
C=CC(=O)OCCCl
InChI Key
WHBAYNMEIXUTJV-UHFFFAOYSA-N
InChI
InChI=1S/C5H7ClO2/c1-2-5(7)8-4-3-6/h2H,1,3-4H2
Names and Synonyms
- Chloroethyl Acrylate Common Name
- 2-Propenoic acid, 2-chloroethyl ester Synonym
- Acrylic acid, 2-chloroethyl ester Synonym
- Ethanol, 2-chloro-, acrylate Synonym
- Chloroethyl acrylate Synonym
- 2-Chloroethyl acrylate Synonym
- Acrylic acid β-chloroethyl ester Synonym
- β-Chloroethyl acrylate Synonym
- NSC 18592 Synonym
- NSC 65162 Synonym
- 2-Chloroethyl prop-2-enoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.56 g/mol | CAS Common Chemistry |
| 134.562 g/mol | RDKit | |
| 134.559 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCCCl)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7ClO2/c1-2-5(7)8-4-3-6/h2H,1,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WHBAYNMEIXUTJV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Chloroethyl acrylate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.9543999999999999 | RDKit |
| 0.9544 | RDKit | |
| Molar Refractivity | 31.875999999999987 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 134.013457144 g/mol | RDKit |
| Boiling Point | 64-66 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
External Resources
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MW = 134.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7ClO2.
