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Molecule
1-[3-(Trifluoromethyl)Phenyl]-2-Propanone
CAS: 21906-39-8 · C10H9F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 21906-39-8
- Molecular Formula
- C10H9F3O
- Molecular Mass
- 202.17 g/mol
Identifiers
CAS Registry Number
21906-39-8
SMILES
CC(=O)Cc1cccc(C(F)(F)F)c1
InChI Key
JPHQCDCEBDRIOL-UHFFFAOYSA-N
InChI
InChI=1S/C10H9F3O/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6H,5H2,1H3
Names and Synonyms
- 1-[3-(Trifluoromethyl)Phenyl]-2-Propanone Systematic Name
- 2-Propanone, 1-[3-(trifluoromethyl)phenyl]- Synonym
- 2-Propanone, 1-(α,α,α-trifluoro-m-tolyl)- Synonym
- 1-[3-(Trifluoromethyl)phenyl]-2-propanone Synonym
- m-(Trifluoromethyl)benzyl methyl ketone Synonym
- 1-(3-Trifluoromethylphenyl)-2-propanone Synonym
- [3-(Trifluoromethyl)phenyl]acetone Synonym
- 1-(α,α,α-Trifluoro-m-tolyl)-2-propanone Synonym
- m-(Trifluoromethyl)phenylacetone Synonym
- 1-(3-Trifluoromethylphenyl)acetone Synonym
- 1-(3-Trifluoromethylphenyl)propane-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.17 g/mol | CAS Common Chemistry |
| 202.17499999999995 g/mol | RDKit | |
| 202.175 g/mol | RDKit | |
| Canonical SMILES | O=C(C)CC1=CC=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C10H9F3O/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JPHQCDCEBDRIOL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[3-(Trifluoromethyl)phenyl]-2-propanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.836900000000001 | RDKit |
| 2.8369 | RDKit | |
| 3.11 | chempirical lib | |
| Molar Refractivity | 45.82900000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 202.060549568 g/mol | RDKit |
| Boiling Point | 105-115 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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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MW = 202.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9F3O.
