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1-[2,6-Dichloro-4-(Trifluoromethyl)Phenyl]Ethanone
CAS: 175205-88-6 | C9H5Cl2F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175205-88-6
Molecular Formula:
C9H5Cl2F3O
Molecular Mass:
257.04 g/mol
Names and Synonyms:
1-[2,6-Dichloro-4-(Trifluoromethyl)Phenyl]Ethanone
Ethanone, 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-
1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]ethanone
2,6-Dichloro-4-(trifluoromethyl)acetophenone
Identifiers:
SMILES:
CC(=O)c1c(Cl)cc(C(F)(F)F)cc1Cl
InChI:
InChI=1S/C9H5Cl2F3O/c1-4(15)8-6(10)2-5(3-7(8)11)9(12,13)14/h2-3H,1H3
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 |
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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 | 257.04 g/mol | CAS Common Chemistry |
| 257.03799999999995 g/mol | RDKit | |
| 255.9669548 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H5Cl2F3O/c1-4(15)8-6(10)2-5(3-7(8)11)9(12,13)14/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NREOBJSTBKEWNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]ethanone | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 4.214800000000001 | RDKit |
| Molar Refractivity | 51.46850000000001 | RDKit |
