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Ethanone, 1-[3-(Trifluoromethyl)Phenyl]-, Oxime
CAS: 99705-50-7 | C9H8F3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99705-50-7
Molecular Formula:
C9H8F3NO
Molecular Mass:
203.16 g/mol
Names and Synonyms:
Ethanone, 1-[3-(Trifluoromethyl)Phenyl]-, Oxime
Ethanone, 1-[3-(trifluoromethyl)phenyl]-, oxime
3′-(Trifluoromethyl)acetophenone oxime
m-(Trifluoromethyl)acetophenone oxime
1-[3-(Trifluoromethyl)phenyl]ethanone oxime
Identifiers:
SMILES:
CC(=NO)c1cccc(C(F)(F)F)c1
InChI:
InChI=1S/C9H8F3NO/c1-6(13-14)7-3-2-4-8(5-7)9(10,11)12/h2-5,14H,1H3
Key Properties
Melting Point
56-62 °C
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 | 203.16 g/mol | CAS Common Chemistry |
| 203.16299999999995 g/mol | RDKit | |
| 203.055798536 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=CC=C(C1)C(=NO)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8F3NO/c1-6(13-14)7-3-2-4-8(5-7)9(10,11)12/h2-5,14H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QQGVWMIRCZEUBB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56-62 °C | CAS Common Chemistry |
| Name | Ethanone, 1-[3-(trifluoromethyl)phenyl]-, oxime | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 2.903600000000001 | RDKit |
| Molar Refractivity | 45.44150000000001 | RDKit |
