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1-(4-Aminophenyl)-2,2,2-Trifluoroethanone
CAS: 23516-79-2 | C8H6F3NO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
23516-79-2
Molecular Formula:
C8H6F3NO
Molecular Mass:
189.14 g/mol
Names and Synonyms:
1-(4-Aminophenyl)-2,2,2-Trifluoroethanone
Ethanone, 1-(4-aminophenyl)-2,2,2-trifluoro-
Acetophenone, 4′-amino-2,2,2-trifluoro-
1-(4-Aminophenyl)-2,2,2-trifluoroethanone
4′-Amino-2,2,2-trifluoroacetophenone
p-(Trifluoroacetyl)aniline
4-Trifluoroacetylaniline
4-Aminophenyl trifluoromethyl ketone
1-(4-Aminophenyl)-2,2,2-trifluoroethan-1-one
1-(4-Aminophenyl)-2,2,2-trifluoro-1-ethanone
Identifiers:
SMILES:
Nc1ccc(C(=O)C(F)(F)F)cc1
InChI:
InChI=1S/C8H6F3NO/c9-8(10,11)7(13)5-1-3-6(12)4-2-5/h1-4H,12H2
Key Properties
Melting Point
87 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 | 189.14 g/mol | CAS Common Chemistry |
| 189.136 g/mol | RDKit | |
| 189.040148472 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(N)C=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F3NO/c9-8(10,11)7(13)5-1-3-6(12)4-2-5/h1-4H,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GHGLSQSKVJUUNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87 °C | CAS Common Chemistry |
| Name | 1-(4-Aminophenyl)-2,2,2-trifluoroethanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.0138 | RDKit |
| Molar Refractivity | 41.239900000000006 | RDKit |
