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Molecule
Trichloroacetamide
CAS: 594-65-0 · C2H2Cl3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 594-65-0
- Molecular Formula
- C2H2Cl3NO
- Molecular Mass
- 162.40 g/mol
Identifiers
CAS Registry Number
594-65-0
SMILES
N=C(O)C(Cl)(Cl)Cl
InChI Key
UPQQXPKAYZYUKO-UHFFFAOYSA-N
InChI
InChI=1S/C2H2Cl3NO/c3-2(4,5)1(6)7/h(H2,6,7)
Names and Synonyms
- Trichloroacetamide Synonym
- Acetamide, 2,2,2-trichloro- Synonym
- 2,2,2-Trichloroacetamide Synonym
- Trichloroacetamide Synonym
- α,α,α-Trichloroacetamide Synonym
- NSC 16599 Synonym
- Trichloroacetamidate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.40 g/mol | CAS Common Chemistry |
| 162.40300000000002 g/mol | RDKit | |
| 162.403 g/mol | RDKit | |
| 162.394 g/mol | chempirical lib | |
| Boiling Point | 240 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(N)C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C2H2Cl3NO/c3-2(4,5)1(6)7/h(H2,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=UPQQXPKAYZYUKO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 142 °C | CAS Common Chemistry |
| Name | Trichloroacetamide | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 1.89187 | RDKit |
| 1.8919 | RDKit | |
| 1.78 | chempirical lib | |
| Molar Refractivity | 30.645500000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 160.920196724 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 162.40 g/mol. Edit any field — others recompute live.
