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1-[3-Fluoro-5-(Trifluoromethyl)Phenyl]-1-Propanone
CAS: 207974-20-7 | C10H8F4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
207974-20-7
Molecular Formula:
C10H8F4O
Molecular Mass:
220.16 g/mol
Names and Synonyms:
1-[3-Fluoro-5-(Trifluoromethyl)Phenyl]-1-Propanone
1-Propanone, 1-[3-fluoro-5-(trifluoromethyl)phenyl]-
1-[3-Fluoro-5-(trifluoromethyl)phenyl]-1-propanone
Identifiers:
SMILES:
CCC(=O)c1cc(F)cc(C(F)(F)F)c1
InChI:
InChI=1S/C10H8F4O/c1-2-9(15)6-3-7(10(12,13)14)5-8(11)4-6/h3-5H,2H2,1H3
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 | 220.16 g/mol | CAS Common Chemistry |
| 220.16499999999996 g/mol | RDKit | |
| 220.051127756 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC(F)=CC(=C1)C(F)(F)F)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H8F4O/c1-2-9(15)6-3-7(10(12,13)14)5-8(11)4-6/h3-5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KEAIAOPGXGEINJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[3-Fluoro-5-(trifluoromethyl)phenyl]-1-propanone | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 3.4372000000000016 | RDKit |
| Molar Refractivity | 46.02350000000002 | RDKit |
