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1,1,1-Trichloroacetone
CAS: 918-00-3 | C3H3Cl3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
918-00-3
Molecular Formula:
C3H3Cl3O
Molecular Mass:
161.42 g/mol
Names and Synonyms:
1,1,1-Trichloroacetone
2-Propanone, 1,1,1-trichloro-
1,1,1-Trichloro-2-propanone
α,α,α-Trichloroacetone
1,1,1-Trichloroacetone
1,1,1-Trichloropropanone
Trichloromethyl methyl ketone
NSC 2645
Identifiers:
SMILES:
CC(=O)C(Cl)(Cl)Cl
InChI:
InChI=1S/C3H3Cl3O/c1-2(7)3(4,5)6/h1H3
Key Properties
Boiling Point
149 °C
CAS Common Chemistry
Density
1.44 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.42 g/mol | CAS Common Chemistry |
| 161.41500000000002 g/mol | RDKit | |
| 159.924947756 g/mol | RDKit | |
| Density | 1.44 g/cm³ | CAS Common Chemistry |
| 1.4389 g/cm3 @ Temp: 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 | RDKit |
