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Hexachloroacetone
CAS: 116-16-5 | C3Cl6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
116-16-5
Molecular Formula:
C3Cl6O
Molecular Mass:
264.75 g/mol
Names and Synonyms:
Hexachloroacetone
2-Propanone, 1,1,1,3,3,3-hexachloro-
2-Propanone, hexachloro-
1,1,1,3,3,3-Hexachloro-2-propanone
HCA
Hexachloroacetone
1,1,1,3,3,3-Hexachloropropanone
Hexachloropropanone
Bis(trichloromethyl) ketone
Perchloroacetone
Hexachloro-2-propanone
NSC 6852
Identifiers:
SMILES:
O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChI:
InChI=1S/C3Cl6O/c4-2(5,6)1(10)3(7,8)9
Key Properties
Boiling Point
202-204 °C
CAS Common Chemistry
Melting Point
-2 °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 | 264.75 g/mol | CAS Common Chemistry |
| 261.8080307 g/mol | RDKit | |
| Density | 1.44 g/cm³ | CAS Common Chemistry |
| 1.444 g/cm3 @ Temp: 12 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hexachloroacetone | CAS Common Chemistry |
| Boiling Point | 202-204 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C3Cl6O/c4-2(5,6)1(10)3(7,8)9 | CAS Common Chemistry |
| InChI Key | InChIKey=DOJXGHGHTWFZHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -2 °C | CAS Common Chemistry |
| Name | Hexachloroacetone | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 3.2958999999999996 | RDKit |
| Molar Refractivity | 45.587 | RDKit |
