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Methyl Dichloroacetate
CAS: 116-54-1 | C3H4Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
116-54-1
Molecular Formula:
C3H4Cl2O2
Molecular Weight:
142.969 g/mol
Names and Synonyms:
Methyl Dichloroacetate
NSC 2882
1,1-Dichloro-2-methoxy-2-oxoethane
Methyl 2,2-dichloroacetate
Dichloroacetic acid methyl ester
Methyl dichloroacetate
Acetic acid, dichloro-, methyl ester
Acetic acid, 2,2-dichloro-, methyl ester
Identifiers:
SMILES:
COC(=O)C(Cl)Cl
InChI:
InChI=1S/C3H4Cl2O2/c1-7-3(6)2(4)5/h2H,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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 142.97 g/mol | Legacy Database |
| density | 1.38 g/cm³ | Legacy Database |
| cas-boiling-point | 142.9 °C None | Legacy Database |
| cas-canonical-smile | O=C(OC)C(Cl)Cl None | Legacy Database |
| cas-density | 1.375 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H4Cl2O2/c1-7-3(6)2(4)5/h2H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HKMLRUAPIDAGIE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -51.9 °C None | Legacy Database |
| cas-name | Methyl dichloroacetate None | Legacy Database |
| LogP | 0.9630999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.969 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 141.958834728 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.50999999999999 | RDKit |
