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1,1,3,3-Tetrachloro-1,3-Difluoro-2-Propanone
CAS: 79-51-6 | C3Cl4F2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79-51-6
Molecular Formula:
C3Cl4F2O
Molecular Mass:
231.84 g/mol
Names and Synonyms:
1,1,3,3-Tetrachloro-1,3-Difluoro-2-Propanone
2-Propanone, 1,1,3,3-tetrachloro-1,3-difluoro-
1,1,3,3-Tetrachloro-1,3-difluoro-2-propanone
Difluorotetrachloroacetone
Tetrachlorodifluoroacetone
NSC 42760
1,3-Difluorotetrachloroacetone
Identifiers:
SMILES:
O=C(C(F)(Cl)Cl)C(F)(Cl)Cl
InChI:
InChI=1S/C3Cl4F2O/c4-2(5,8)1(10)3(6,7)9
Key Properties
Boiling Point
118-122 °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 | 231.84 g/mol | CAS Common Chemistry |
| 229.86713178 g/mol | RDKit | |
| 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 | RDKit |
