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3-[(Trifluoromethyl)Sulfonyl]Benzenamine
CAS: 426-59-5 | C7H6F3NO2S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
426-59-5
Molecular Formula:
C7H6F3NO2S
Molecular Mass:
225.19 g/mol
Names and Synonyms:
3-[(Trifluoromethyl)Sulfonyl]Benzenamine
Benzenamine, 3-[(trifluoromethyl)sulfonyl]-
Aniline, m-[(trifluoromethyl)sulfonyl]-
3-[(Trifluoromethyl)sulfonyl]benzenamine
m-(Trifluoromethylsulfonyl)aniline
3-Trifluoromethylsulfonylaniline
3-Aminophenyl trifluoromethyl sulfone
3-Trifluoromethylsulfonylphenylamine
5-(Trifluoromethylsulfonyl)aniline
3-(Trifluoromethanesulfonyl)aniline
3-(Trifluoromethanesulfonyl)phenylamine
Identifiers:
SMILES:
Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChI:
InChI=1S/C7H6F3NO2S/c8-7(9,10)14(12,13)6-3-1-2-5(11)4-6/h1-4H,11H2
Key Properties
Melting Point
78-79 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 | 225.19 g/mol | CAS Common Chemistry |
| 225.19099999999997 g/mol | RDKit | |
| 225.007134092 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(C=1C=CC=C(N)C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H6F3NO2S/c8-7(9,10)14(12,13)6-3-1-2-5(11)4-6/h1-4H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LZYNHEOVZMLXIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78-79 °C | CAS Common Chemistry |
| Name | 3-[(Trifluoromethyl)sulfonyl]benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.160000000000004 Ų | RDKit |
| LogP | 1.5623 | RDKit |
| Molar Refractivity | 44.0952 | RDKit |
