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Trifluoroacetone
CAS: 421-50-1 | C3H3F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
421-50-1
Molecular Formula:
C3H3F3O
Molecular Weight:
112.05000000000001 g/mol
Names and Synonyms:
Trifluoroacetone
NSC 66412
α,α,α-Trifluoroacetone
3,3,3-Trifluoroacetone
Methyl trifluoromethyl ketone
Trifluoromethyl methyl ketone
1,1,1-Trifluoroacetone
1,1,1-Trifluoro-2-propanone
2-Propanone, 1,1,1-trifluoro-
Identifiers:
SMILES:
CC(=O)C(F)(F)F
InChI:
InChI=1S/C3H3F3O/c1-2(7)3(4,5)6/h1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 112.05 g/mol | Legacy Database |
| density | 1.28 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Trifluoroacetone None | Legacy Database |
| cas-boiling-point | 22 °C None | Legacy Database |
| cas-canonical-smile | O=C(C)C(F)(F)F None | Legacy Database |
| cas-density | 1.282 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C3H3F3O/c1-2(7)3(4,5)6/h1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FHUDAMLDXFJHJE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1,1,1-Trifluoroacetone None | Legacy Database |
| wikipedia-name | Trifluoroacetone None | Legacy Database |
| LogP | 1.1377 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 112.05000000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 112.013599376 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 16.736 | RDKit |
