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Molecule
1,1,3,3-Tetrachloro-1,3-Difluoro-2-Propanone
CAS: 79-51-6 · C3Cl4F2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79-51-6
- Molecular Formula
- C3Cl4F2O
- Molecular Mass
- 231.84 g/mol
Identifiers
CAS Registry Number
79-51-6
SMILES
O=C(C(F)(Cl)Cl)C(F)(Cl)Cl
InChI Key
MXYOKVCIXGJEFW-UHFFFAOYSA-N
InChI
InChI=1S/C3Cl4F2O/c4-2(5,8)1(10)3(6,7)9
Names and Synonyms
- 1,1,3,3-Tetrachloro-1,3-Difluoro-2-Propanone Systematic Name
- 2-Propanone, 1,1,3,3-tetrachloro-1,3-difluoro- Synonym
- 1,1,3,3-Tetrachloro-1,3-difluoro-2-propanone Synonym
- Difluorotetrachloroacetone Synonym
- Tetrachlorodifluoroacetone Synonym
- NSC 42760 Synonym
- 1,3-Difluorotetrachloroacetone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.84 g/mol | CAS Common Chemistry |
| 231.828 g/mol | chempirical lib | |
| Boiling Point | 118-122 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C(F)(Cl)Cl)C(F)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C3Cl4F2O/c4-2(5,8)1(10)3(6,7)9 | CAS Common Chemistry |
| InChI Key | InChIKey=MXYOKVCIXGJEFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,3,3-Tetrachloro-1,3-difluoro-2-propanone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.7573 | RDKit |
| Molar Refractivity | 36.097 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 229.86713178 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 231.84 g/mol. Edit any field — others recompute live.
