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1-[3-Chloro-5-(Trifluoromethyl)Phenyl]-2,2,2-Trifluoroethanone
CAS: 1125812-58-9 | C9H3ClF6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1125812-58-9
Molecular Formula:
C9H3ClF6O
Molecular Mass:
276.56 g/mol
Names and Synonyms:
1-[3-Chloro-5-(Trifluoromethyl)Phenyl]-2,2,2-Trifluoroethanone
Ethanone, 1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoro-
1-[3-Chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
1-[3-Chloro-5-trifluoromethylphenyl]-2,2,2-trifluoroethanone
Identifiers:
SMILES:
O=C(c1cc(Cl)cc(C(F)(F)F)c1)C(F)(F)F
InChI:
InChI=1S/C9H3ClF6O/c10-6-2-4(7(17)9(14,15)16)1-5(3-6)8(11,12)13/h1-3H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.56 g/mol | CAS Common Chemistry |
| 276.56299999999993 g/mol | RDKit | |
| 275.977661716 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC(Cl)=CC(=C1)C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H3ClF6O/c10-6-2-4(7(17)9(14,15)16)1-5(3-6)8(11,12)13/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=KPHAJQJWTSUTQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[3-Chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 4.103800000000001 | RDKit |
| Molar Refractivity | 46.839499999999994 | RDKit |
