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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
Names and Synonyms:
Ethyl Chloroacetate
Acetic acid, 2-chloro-, ethyl ester
Acetic acid, chloro-, ethyl ester
Ethyl chloroacetate
Ethyl chloroethanoate
Ethyl α-chloroacetate
Ethyl monochloracetate
Chloroacetic acid ethyl ester
Ethyl chloracetate
Ethyl monochloroacetate
Ethyl 2-chloroacetate
(Ethoxycarbonyl)methyl chloride
2-Chloroacetic acid ethyl ester
NSC 8833
Ethyl 2-monochloroacetate
Identifiers:
SMILES:
CCOC(=O)CCl
InChI:
InChI=1S/C4H7ClO2/c1-2-7-4(6)3-5/h2-3H2,1H3
Key Properties
Boiling Point
144-146 °C
CAS Common Chemistry
Melting Point
-26 °C
CAS Common Chemistry
Density
1.15 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 | 122.55 g/mol | CAS Common Chemistry |
| 122.551 g/mol | RDKit | |
| 122.013457144 g/mol | RDKit | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.1498 g/cm3 @ Temp: 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 | RDKit |
