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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 Mass:
108.52 g/mol
Names and Synonyms:
Methyl Chloroacetate
Methyl chloroacetate
Methyl monochloroacetate
Monochloroacetic acid methyl ester
Methyl monochloracetate
Methyl α-chloroacetate
Methyl 2-chloroacetate
Chloroacetic acid methyl ester
NSC 2635
2-Chloroacetic acid methyl ester
Acetic acid, 2-chloro-, methyl ester
Acetic acid, chloro-, methyl ester
Identifiers:
SMILES:
COC(=O)CCl
InChI:
InChI=1S/C3H5ClO2/c1-6-3(5)2-4/h2H2,1H3
Key Properties
Boiling Point
129.5 °C
CAS Common Chemistry
Melting Point
-32.1 °C
CAS Common Chemistry
Density
1.24 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 | 108.52 g/mol | CAS Common Chemistry |
| 108.52400000000002 g/mol | RDKit | |
| 107.99780708 g/mol | RDKit | |
| Density | 1.24 g/cm³ | CAS Common Chemistry |
| 1.238 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 129.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C3H5ClO2/c1-6-3(5)2-4/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QABLOFMHHSOFRJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -32.1 °C | CAS Common Chemistry |
| Name | Methyl chloroacetate | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.3981999999999999 | RDKit |
| Molar Refractivity | 22.735999999999994 | RDKit |
