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Molecule
Ethyl Chloroacetate
CAS: 105-39-5 · C4H7ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 105-39-5
- Molecular Formula
- C4H7ClO2
- Molecular Mass
- 122.55 g/mol
Identifiers
CAS Registry Number
105-39-5
SMILES
CCOC(=O)CCl
InChI Key
VEUUMBGHMNQHGO-UHFFFAOYSA-N
InChI
InChI=1S/C4H7ClO2/c1-2-7-4(6)3-5/h2-3H2,1H3
Names and Synonyms
- Ethyl Chloroacetate Common Name
- Acetic acid, 2-chloro-, ethyl ester Synonym
- Acetic acid, chloro-, ethyl ester Synonym
- Ethyl chloroacetate Synonym
- Ethyl chloroethanoate Synonym
- Ethyl α-chloroacetate Synonym
- Ethyl monochloracetate Synonym
- Chloroacetic acid ethyl ester Synonym
- Ethyl chloracetate Synonym
- Ethyl monochloroacetate Synonym
- Ethyl 2-chloroacetate Synonym
- (Ethoxycarbonyl)methyl chloride Synonym
- 2-Chloroacetic acid ethyl ester Synonym
- NSC 8833 Synonym
- Ethyl 2-monochloroacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.55 g/mol | CAS Common Chemistry |
| 122.551 g/mol | RDKit | |
| 122.548 g/mol | chempirical lib | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.1498 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethyl_chloroacetate | CAS Common Chemistry |
| Boiling Point | 144-146 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C4H7ClO2/c1-2-7-4(6)3-5/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VEUUMBGHMNQHGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -26 °C | CAS Common Chemistry |
| Name | Ethyl chloroacetate | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 0.7883 | RDKit |
| Molar Refractivity | 27.35299999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 122.013457144 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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.
External Resources
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Quick conversion
MW = 122.55 g/mol; density = 1.150 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7ClO2.
