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Methyl Chloroacetate
CAS: 96-34-4 | C3H5ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96-34-4
Molecular Formula:
C3H5ClO2
Molecular Weight:
108.52400000000002 g/mol
Names and Synonyms:
Methyl Chloroacetate
Acetic acid, 2-chloro-, methyl ester
Chloroacetic acid methyl ester
Methyl chloroacetate
Acetic acid, chloro-, methyl ester
Methyl 2-chloroacetate
Methyl monochloracetate
Methyl monochloroacetate
2-Chloroacetic acid methyl ester
NSC 2635
Methyl α-chloroacetate
Monochloroacetic acid methyl ester
Identifiers:
SMILES:
COC(=O)CCl
InChI:
InChI=1S/C3H5ClO2/c1-6-3(5)2-4/h2H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 108.52400000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 107.99780708 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.3981999999999999 | RDKit |
| molecular_mass | 108.52 g/mol | Legacy Database |
| density | 1.24 g/cm³ | Legacy Database |
| cas-boiling-point | 129.5 °C None | Legacy Database |
| cas-canonical-smile | O=C(OC)CCl None | Legacy Database |
| cas-density | 1.238 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H5ClO2/c1-6-3(5)2-4/h2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QABLOFMHHSOFRJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -32.1 °C None | Legacy Database |
| cas-name | Methyl chloroacetate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.735999999999994 | RDKit |
