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Molecule
Hexachloroacetone
CAS: 116-16-5 · C3Cl6O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 116-16-5
- Molecular Formula
- C3Cl6O
- Molecular Mass
- 264.75 g/mol
Identifiers
CAS Registry Number
116-16-5
SMILES
O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChI Key
DOJXGHGHTWFZHK-UHFFFAOYSA-N
InChI
InChI=1S/C3Cl6O/c4-2(5,6)1(10)3(7,8)9
Names and Synonyms
- Hexachloroacetone Common Name
- 2-Propanone, 1,1,1,3,3,3-hexachloro- Synonym
- 2-Propanone, hexachloro- Synonym
- 1,1,1,3,3,3-Hexachloro-2-propanone Synonym
- HCA Synonym
- Hexachloroacetone Synonym
- 1,1,1,3,3,3-Hexachloropropanone Synonym
- Hexachloropropanone Synonym
- Bis(trichloromethyl) ketone Synonym
- Perchloroacetone Synonym
- Hexachloro-2-propanone Synonym
- NSC 6852 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.75 g/mol | CAS Common Chemistry |
| 264.732 g/mol | chempirical lib | |
| Density | 1.44 g/cm³ | CAS Common Chemistry |
| 1.444 g/cm3 @ 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 |
| 3.2959 | RDKit | |
| Molar Refractivity | 45.587 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 261.8080307 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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 = 264.75 g/mol; density = 1.440 g/mL. Edit any field — others recompute live.
