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Molecule
Methyl Trichloroacetate
CAS: 598-99-2 · C3H3Cl3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 598-99-2
- Molecular Formula
- C3H3Cl3O2
- Molecular Mass
- 177.41 g/mol
Identifiers
CAS Registry Number
598-99-2
SMILES
COC(=O)C(Cl)(Cl)Cl
InChI Key
VHFUHRXYRYWELT-UHFFFAOYSA-N
InChI
InChI=1S/C3H3Cl3O2/c1-8-2(7)3(4,5)6/h1H3
Names and Synonyms
- Methyl Trichloroacetate Synonym
- Acetic acid, 2,2,2-trichloro-, methyl ester Synonym
- Acetic acid, trichloro-, methyl ester Synonym
- Methyl trichloroacetate Synonym
- NSC 38452 Synonym
- Methyl α,α,α-trichloroacetate Synonym
- Trichloroacetic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.41 g/mol | CAS Common Chemistry |
| 177.41400000000002 g/mol | RDKit | |
| 177.414 g/mol | RDKit | |
| 177.405 g/mol | chempirical lib | |
| Density | 1.52 g/cm³ | CAS Common Chemistry |
| 1.515 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 153.8 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C3H3Cl3O2/c1-8-2(7)3(4,5)6/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VHFUHRXYRYWELT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -17.5 °C | CAS Common Chemistry |
| Name | Methyl trichloroacetate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.5295999999999998 | RDKit |
| 1.5296 | RDKit | |
| Molar Refractivity | 32.306 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 175.919862376 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 177.41 g/mol; density = 1.520 g/mL. Edit any field — others recompute live.
