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Molecule
Ethyl Trichloroacetate
CAS: 515-84-4 · C4H5Cl3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 515-84-4
- Molecular Formula
- C4H5Cl3O2
- Molecular Mass
- 191.44 g/mol
Identifiers
CAS Registry Number
515-84-4
SMILES
CCOC(=O)C(Cl)(Cl)Cl
InChI Key
SJMLNDPIJZBEKY-UHFFFAOYSA-N
InChI
InChI=1S/C4H5Cl3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3
Names and Synonyms
- Ethyl Trichloroacetate Common Name
- Acetic acid, 2,2,2-trichloro-, ethyl ester Synonym
- Acetic acid, trichloro-, ethyl ester Synonym
- Ethyl trichloroacetate Synonym
- NSC 8829 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.44 g/mol | CAS Common Chemistry |
| 191.441 g/mol | RDKit | |
| 191.432 g/mol | chempirical lib | |
| Density | 1.39 g/cm³ | CAS Common Chemistry |
| 1.3886 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 167.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C4H5Cl3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SJMLNDPIJZBEKY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 237 °C | CAS Common Chemistry |
| Name | Ethyl trichloroacetate | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.9197 | RDKit |
| Molar Refractivity | 36.92300000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 189.93551244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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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MW = 191.44 g/mol; density = 1.390 g/mL. Edit any field — others recompute live.
