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Molecule
1-[3-Fluoro-5-(Trifluoromethyl)Phenyl]Ethanone
CAS: 202664-54-8 · C9H6F4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 202664-54-8
- Molecular Formula
- C9H6F4O
- Molecular Mass
- 206.14 g/mol
Identifiers
CAS Registry Number
202664-54-8
SMILES
CC(=O)c1cc(F)cc(C(F)(F)F)c1
InChI Key
BDIYAWLPLVWTJY-UHFFFAOYSA-N
InChI
InChI=1S/C9H6F4O/c1-5(14)6-2-7(9(11,12)13)4-8(10)3-6/h2-4H,1H3
Names and Synonyms
- 1-[3-Fluoro-5-(Trifluoromethyl)Phenyl]Ethanone Synonym
- Ethanone, 1-[3-fluoro-5-(trifluoromethyl)phenyl]- Synonym
- 1-[3-Fluoro-5-(trifluoromethyl)phenyl]ethanone Synonym
- 1-[3-Fluoro-5-(trifluoromethyl)phenyl]ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.14 g/mol | CAS Common Chemistry |
| 206.13799999999995 g/mol | RDKit | |
| 206.138 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC(F)=CC(=C1)C(F)(F)F)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H6F4O/c1-5(14)6-2-7(9(11,12)13)4-8(10)3-6/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BDIYAWLPLVWTJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[3-Fluoro-5-(trifluoromethyl)phenyl]ethanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.0471000000000013 | RDKit |
| 3.0471 | RDKit | |
| 3.0 | chempirical lib | |
| Molar Refractivity | 41.406500000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 206.035477692 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 206.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6F4O.
