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Molecule
1-[4-(Trifluoromethoxy)Phenyl]Ethanone
CAS: 85013-98-5 · C9H7F3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85013-98-5
- Molecular Formula
- C9H7F3O2
- Molecular Mass
- 204.15 g/mol
Identifiers
CAS Registry Number
85013-98-5
SMILES
CC(=O)c1ccc(OC(F)(F)F)cc1
InChI Key
MOEXTBIPPMLEFX-UHFFFAOYSA-N
InChI
InChI=1S/C9H7F3O2/c1-6(13)7-2-4-8(5-3-7)14-9(10,11)12/h2-5H,1H3
Names and Synonyms
- 1-[4-(Trifluoromethoxy)Phenyl]Ethanone Systematic Name
- Ethanone, 1-[4-(trifluoromethoxy)phenyl]- Synonym
- 1-[4-(Trifluoromethoxy)phenyl]ethanone Synonym
- 4′-(Trifluoromethoxy)acetophenone Synonym
- 1-[4-(Trifluoromethoxy)phenyl]-1-ethanone Synonym
- 1-(4-Trifluoromethoxyphenyl)ethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.15 g/mol | CAS Common Chemistry |
| 204.14699999999996 g/mol | RDKit | |
| 204.147 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(OC(F)(F)F)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H7F3O2/c1-6(13)7-2-4-8(5-3-7)14-9(10,11)12/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MOEXTBIPPMLEFX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[4-(Trifluoromethoxy)phenyl]ethanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.7878000000000007 | RDKit |
| 2.7878 | RDKit | |
| Molar Refractivity | 43.129500000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 204.039814124 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 = 204.15 g/mol. Edit any field — others recompute live.
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