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Molecule
Ethyl 2-Chloropropionate
CAS: 535-13-7 · C5H9ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 535-13-7
- Molecular Formula
- C5H9ClO2
- Molecular Mass
- 136.58 g/mol
Identifiers
CAS Registry Number
535-13-7
SMILES
CCOC(=O)C(C)Cl
InChI Key
JEAVBVKAYUCPAQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H9ClO2/c1-3-8-5(7)4(2)6/h4H,3H2,1-2H3
Names and Synonyms
- Ethyl 2-Chloropropionate Synonym
- Propanoic acid, 2-chloro-, ethyl ester Synonym
- Propionic acid, 2-chloro-, ethyl ester Synonym
- Ethyl α-chloropropionate Synonym
- Ethyl 2-chloropropionate Synonym
- Ethyl 2-chloropropanoate Synonym
- (2RS)-2-Chloropropionic acid ethyl ester Synonym
- 2-Chloropropanoic acid ethyl ester Synonym
- NSC 522671 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.58 g/mol | CAS Common Chemistry |
| 136.57799999999997 g/mol | RDKit | |
| 136.578 g/mol | RDKit | |
| 136.575 g/mol | chempirical lib | |
| Boiling Point | 147 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H9ClO2/c1-3-8-5(7)4(2)6/h4H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JEAVBVKAYUCPAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-chloropropionate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.1767999999999998 | RDKit |
| 1.1768 | RDKit | |
| Molar Refractivity | 31.94799999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 136.029107208 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 136.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9ClO2.
