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1,1,1-Trichloro-3,3,3-Trifluoro-2-Propanone
CAS: 758-42-9 | C3Cl3F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
758-42-9
Molecular Formula:
C3Cl3F3O
Molecular Mass:
215.38 g/mol
Names and Synonyms:
1,1,1-Trichloro-3,3,3-Trifluoro-2-Propanone
2-Propanone, 1,1,1-trichloro-3,3,3-trifluoro-
1,1,1-Trichloro-3,3,3-trifluoro-2-propanone
1,1,1-Trichloro-3,3,3-trifluoroacetone
3,3,3-Trichloro-1,1,1-trifluoroacetone
1,1,1-Trichlorotrifluoroacetone
Identifiers:
SMILES:
O=C(C(F)(F)F)C(Cl)(Cl)Cl
InChI:
InChI=1S/C3Cl3F3O/c4-2(5,6)1(10)3(7,8)9
Key Properties
Boiling Point
83.5-84.5 °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 | 215.38 g/mol | CAS Common Chemistry |
| 215.38500000000002 g/mol | RDKit | |
| 213.89668232 g/mol | RDKit | |
| Boiling Point | 83.5-84.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C(F)(F)F)C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C3Cl3F3O/c4-2(5,6)1(10)3(7,8)9 | CAS Common Chemistry |
| InChI Key | InChIKey=AVTAIKNWAIKGEV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,1-Trichloro-3,3,3-trifluoro-2-propanone | 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 | 2.488 | RDKit |
| Molar Refractivity | 31.352000000000004 | RDKit |
