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Molecule
Ethanone, 1-[3-(Trifluoromethyl)Phenyl]-, Oxime
CAS: 99705-50-7 · C9H8F3NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99705-50-7
- Molecular Formula
- C9H8F3NO
- Molecular Mass
- 203.16 g/mol
Identifiers
CAS Registry Number
99705-50-7
SMILES
CC(=NO)c1cccc(C(F)(F)F)c1
InChI Key
QQGVWMIRCZEUBB-UHFFFAOYSA-N
InChI
InChI=1S/C9H8F3NO/c1-6(13-14)7-3-2-4-8(5-7)9(10,11)12/h2-5,14H,1H3
Names and Synonyms
- Ethanone, 1-[3-(Trifluoromethyl)Phenyl]-, Oxime Systematic Name
- Ethanone, 1-[3-(trifluoromethyl)phenyl]-, oxime Synonym
- 3′-(Trifluoromethyl)acetophenone oxime Synonym
- m-(Trifluoromethyl)acetophenone oxime Synonym
- 1-[3-(Trifluoromethyl)phenyl]ethanone oxime Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.16 g/mol | CAS Common Chemistry |
| 203.16299999999995 g/mol | RDKit | |
| 203.163 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 |
| 2.9036 | RDKit | |
| Molar Refractivity | 45.44150000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 203.055798536 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 203.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8F3NO.
