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Molecule
Methyl Dichloroacetate
CAS: 116-54-1 · C3H4Cl2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 116-54-1
- Molecular Formula
- C3H4Cl2O2
- Molecular Mass
- 142.97 g/mol
Identifiers
CAS Registry Number
116-54-1
SMILES
COC(=O)C(Cl)Cl
InChI Key
HKMLRUAPIDAGIE-UHFFFAOYSA-N
InChI
InChI=1S/C3H4Cl2O2/c1-7-3(6)2(4)5/h2H,1H3
Names and Synonyms
- Methyl Dichloroacetate Common Name
- Methyl dichloroacetate Synonym
- Dichloroacetic acid methyl ester Synonym
- Acetic acid, 2,2-dichloro-, methyl ester Synonym
- Acetic acid, dichloro-, methyl ester Synonym
- Methyl 2,2-dichloroacetate Synonym
- 1,1-Dichloro-2-methoxy-2-oxoethane Synonym
- NSC 2882 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.97 g/mol | CAS Common Chemistry |
| 142.969 g/mol | RDKit | |
| 142.963 g/mol | chempirical lib | |
| Density | 1.38 g/cm³ | CAS Common Chemistry |
| 1.375 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 142.9 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C3H4Cl2O2/c1-7-3(6)2(4)5/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HKMLRUAPIDAGIE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -51.9 °C | CAS Common Chemistry |
| Name | Methyl dichloroacetate | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 0.9630999999999998 | RDKit |
| 0.9631 | RDKit | |
| Molar Refractivity | 27.50999999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 141.958834728 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 142.97 g/mol; density = 1.380 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4Cl2O2.
