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1-(3,5-Dichlorophenyl)-2,2,2-Trifluoroethanone
CAS: 130336-16-2 | C8H3Cl2F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
130336-16-2
Molecular Formula:
C8H3Cl2F3O
Molecular Mass:
243.01 g/mol
Names and Synonyms:
1-(3,5-Dichlorophenyl)-2,2,2-Trifluoroethanone
Ethanone, 1-(3,5-dichlorophenyl)-2,2,2-trifluoro-
1-(3,5-Dichlorophenyl)-2,2,2-trifluoroethanone
1-(3′,5′-Dichlorophenyl)-2,2,2-trifluoroethanone
3′,5′-Dichloro-2,2,2-trifluoroacetophenone
2,2,2-Trifluoro-1-(3,5-dichlorophenyl)ethanone
(3,5-Dichlorophenyl)-2,2,2-trifluoro-ethanone
1-(3,5-Dichlorophenyl)-2,2,2-trifluoroethan-1-one
Identifiers:
SMILES:
O=C(c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChI:
InChI=1S/C8H3Cl2F3O/c9-5-1-4(2-6(10)3-5)7(14)8(11,12)13/h1-3H
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 | 243.01 g/mol | CAS Common Chemistry |
| 243.01099999999997 g/mol | RDKit | |
| 241.951304736 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=C(Cl)C=C(Cl)C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H3Cl2F3O/c9-5-1-4(2-6(10)3-5)7(14)8(11,12)13/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=DZDSQRPDUCSOQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(3,5-Dichlorophenyl)-2,2,2-trifluoroethanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 3.7384000000000004 | RDKit |
| Molar Refractivity | 46.847500000000004 | RDKit |
