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1,1,1,3-Tetrachloroacetone
CAS: 16995-35-0 | C3H2Cl4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16995-35-0
Molecular Formula:
C3H2Cl4O
Molecular Mass:
195.86 g/mol
Names and Synonyms:
1,1,1,3-Tetrachloroacetone
2-Propanone, 1,1,1,3-tetrachloro-
1,1,1,3-Tetrachloro-2-propanone
1,1,1,3-Tetrachloroacetone
Identifiers:
SMILES:
O=C(CCl)C(Cl)(Cl)Cl
InChI:
InChI=1S/C3H2Cl4O/c4-1-2(8)3(5,6)7/h1H2
Key Properties
Boiling Point
183 °C
CAS Common Chemistry
Melting Point
65 °C
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 | 195.86 g/mol | CAS Common Chemistry |
| 193.885975404 g/mol | RDKit | |
| Boiling Point | 183 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(CCl)C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C3H2Cl4O/c4-1-2(8)3(5,6)7/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MSZQBKOLHPDFFD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65 °C | CAS Common Chemistry |
| Name | 1,1,1,3-Tetrachloroacetone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.1645000000000003 | RDKit |
| Molar Refractivity | 36.01700000000001 | RDKit |
