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Molecule
1,1,1-Trichloroacetone
CAS: 918-00-3 · C3H3Cl3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 918-00-3
- Molecular Formula
- C3H3Cl3O
- Molecular Mass
- 161.42 g/mol
Identifiers
CAS Registry Number
918-00-3
SMILES
CC(=O)C(Cl)(Cl)Cl
InChI Key
SMZHKGXSEAGRTI-UHFFFAOYSA-N
InChI
InChI=1S/C3H3Cl3O/c1-2(7)3(4,5)6/h1H3
Names and Synonyms
- 1,1,1-Trichloroacetone Synonym
- 2-Propanone, 1,1,1-trichloro- Synonym
- 1,1,1-Trichloro-2-propanone Synonym
- α,α,α-Trichloroacetone Synonym
- 1,1,1-Trichloroacetone Synonym
- 1,1,1-Trichloropropanone Synonym
- Trichloromethyl methyl ketone Synonym
- NSC 2645 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.42 g/mol | CAS Common Chemistry |
| 161.41500000000002 g/mol | RDKit | |
| 161.415 g/mol | RDKit | |
| 161.406 g/mol | chempirical lib | |
| Density | 1.44 g/cm³ | CAS Common Chemistry |
| 1.4389 g/cm3 @ 17.1 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,1,1-Trichloroacetone | CAS Common Chemistry |
| Boiling Point | 149 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C3H3Cl3O/c1-2(7)3(4,5)6/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SMZHKGXSEAGRTI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,1-Trichloropropanone | CAS Common Chemistry |
| 1,1,1-Trichloroacetone | CAS Common Chemistry | |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.9456 | RDKit |
| Molar Refractivity | 30.971 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 159.924947756 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 161.42 g/mol; density = 1.440 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H3Cl3O.
