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Molecule
Trifluoroacetone
CAS: 421-50-1 · C3H3F3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 421-50-1
- Molecular Formula
- C3H3F3O
- Molecular Mass
- 112.05 g/mol
Identifiers
CAS Registry Number
421-50-1
SMILES
CC(=O)C(F)(F)F
InChI Key
FHUDAMLDXFJHJE-UHFFFAOYSA-N
InChI
InChI=1S/C3H3F3O/c1-2(7)3(4,5)6/h1H3
Names and Synonyms
- Trifluoroacetone Common Name
- 2-Propanone, 1,1,1-trifluoro- Synonym
- 1,1,1-Trifluoro-2-propanone Synonym
- 1,1,1-Trifluoroacetone Synonym
- Trifluoromethyl methyl ketone Synonym
- Methyl trifluoromethyl ketone Synonym
- 3,3,3-Trifluoroacetone Synonym
- α,α,α-Trifluoroacetone Synonym
- NSC 66412 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Trifluoroacetone | CAS Common Chemistry |
| 1,1,1-Trifluoroacetone | CAS Common Chemistry | |
| Molecular Mass | 112.05 g/mol | CAS Common Chemistry |
| 112.05000000000001 g/mol | RDKit | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.282 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trifluoroacetone | CAS Common Chemistry |
| Boiling Point | 22 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C3H3F3O/c1-2(7)3(4,5)6/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FHUDAMLDXFJHJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.1377 | RDKit |
| Molar Refractivity | 16.736 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 112.013599376 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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 = 112.05 g/mol; density = 1.280 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H3F3O.
