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1-(3,5-Dichloro-4-Fluorophenyl)-2,2,2-Trifluoroethanone
CAS: 1190865-44-1 | C8H2Cl2F4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1190865-44-1
Molecular Formula:
C8H2Cl2F4O
Molecular Mass:
261.00 g/mol
Names and Synonyms:
1-(3,5-Dichloro-4-Fluorophenyl)-2,2,2-Trifluoroethanone
Ethanone, 1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoro-
1-(3,5-Dichloro-4-fluorophenyl)-2,2,2-trifluoroethanone
2,2,2-Trifluoro-1-(3,5-dichloro-4-fluorophenyl)ethanone
1-(3,5-Dichloro-4-fluorophenyl)-2,2,2-trifluoroethan-1-one
Identifiers:
SMILES:
O=C(c1cc(Cl)c(F)c(Cl)c1)C(F)(F)F
InChI:
InChI=1S/C8H2Cl2F4O/c9-4-1-3(2-5(10)6(4)11)7(15)8(12,13)14/h1-2H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 261.00 g/mol | CAS Common Chemistry |
| 261.001 g/mol | RDKit | |
| 259.941882924 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC(Cl)=C(F)C(Cl)=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H2Cl2F4O/c9-4-1-3(2-5(10)6(4)11)7(15)8(12,13)14/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=NSWPERXXSPCRCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(3,5-Dichloro-4-fluorophenyl)-2,2,2-trifluoroethanone | 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 | 3.8775000000000004 | RDKit |
| Molar Refractivity | 46.8055 | RDKit |
