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1-[3-(Trifluoromethyl)Phenyl]-2-Propanone
CAS: 21906-39-8 | C10H9F3O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
21906-39-8
Molecular Formula:
C10H9F3O
Molecular Mass:
202.17 g/mol
Names and Synonyms:
1-[3-(Trifluoromethyl)Phenyl]-2-Propanone
2-Propanone, 1-[3-(trifluoromethyl)phenyl]-
2-Propanone, 1-(α,α,α-trifluoro-m-tolyl)-
1-[3-(Trifluoromethyl)phenyl]-2-propanone
m-(Trifluoromethyl)benzyl methyl ketone
1-(3-Trifluoromethylphenyl)-2-propanone
[3-(Trifluoromethyl)phenyl]acetone
1-(α,α,α-Trifluoro-m-tolyl)-2-propanone
m-(Trifluoromethyl)phenylacetone
1-(3-Trifluoromethylphenyl)acetone
1-(3-Trifluoromethylphenyl)propane-2-one
Identifiers:
SMILES:
CC(=O)Cc1cccc(C(F)(F)F)c1
InChI:
InChI=1S/C10H9F3O/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6H,5H2,1H3
Key Properties
Boiling Point
105-115 °C @ Press: 20 Torr
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 | 202.17 g/mol | CAS Common Chemistry |
| 202.17499999999995 g/mol | RDKit | |
| 202.060549568 g/mol | RDKit | |
| Boiling Point | 105-115 °C @ Press: 20 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 45.82900000000002 | RDKit |
