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Ethanone, 1-(2-Amino-5-Chlorophenyl)-2,2,2-Trifluoro-, Hydrochloride (1:1)
CAS: 173676-59-0 | C8H6Cl2F3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
173676-59-0
Molecular Formula:
C8H6Cl2F3NO
Molecular Mass:
260.04 g/mol
Names and Synonyms:
Ethanone, 1-(2-Amino-5-Chlorophenyl)-2,2,2-Trifluoro-, Hydrochloride (1:1)
Ethanone, 1-(2-amino-5-chlorophenyl)-2,2,2-trifluoro-, hydrochloride (1:1)
Ethanone, 1-(2-amino-5-chlorophenyl)-2,2,2-trifluoro-, hydrochloride
4-Chloro-2-(trifluoroacetyl)aniline hydrochloride
1-(2-Amino-5-chlorophenyl)-2,2,2-trifluoroethanone hydrochloride
Identifiers:
SMILES:
Cl.Nc1ccc(Cl)cc1C(=O)C(F)(F)F
InChI:
InChI=1S/C8H5ClF3NO.ClH/c9-4-1-2-6(13)5(3-4)7(14)8(10,11)12;/h1-3H,13H2;1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 | 260.04 g/mol | CAS Common Chemistry |
| 260.042 g/mol | RDKit | |
| 258.977853832 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(C1=CC(Cl)=CC=C1N)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H5ClF3NO.ClH/c9-4-1-2-6(13)5(3-4)7(14)8(10,11)12;/h1-3H,13H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=PNLSPSLPBVQWAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethanone, 1-(2-amino-5-chlorophenyl)-2,2,2-trifluoro-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.09 Ų | RDKit |
| LogP | 3.0890000000000004 | RDKit |
| Molar Refractivity | 53.4979 | RDKit |
