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4-Fluoro-2-(Trifluoromethyl)Aniline
CAS: 393-39-5 | C7H5F4N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
393-39-5
Molecular Formula:
C7H5F4N
Molecular Mass:
179.12 g/mol
Names and Synonyms:
4-Fluoro-2-(Trifluoromethyl)Aniline
Benzenamine, 4-fluoro-2-(trifluoromethyl)-
o-Toluidine, α,α,α,4-tetrafluoro-
4-Fluoro-2-(trifluoromethyl)benzenamine
4-Fluoro-2-(trifluoromethyl)aniline
2-(Trifluoromethyl)-4-fluoroaniline
2-Amino-5-fluorobenzotrifluoride
α,α,α,4-Tetrafluoro-2-methylaniline
NSC 10325
(4-Fluoro-2-trifluoromethylphenyl)amine
α,α,α,4-Tetrafluoro-2-toluidine
Identifiers:
SMILES:
Nc1ccc(F)cc1C(F)(F)F
InChI:
InChI=1S/C7H5F4N/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H,12H2
Key Properties
Boiling Point
70-72 °C @ Press: 17.5 Torr
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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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 | 179.12 g/mol | CAS Common Chemistry |
| 179.11599999999999 g/mol | RDKit | |
| 179.03581204 g/mol | RDKit | |
| Boiling Point | 70-72 °C @ Press: 17.5 Torr | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(N)C(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H5F4N/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LRCQLCWUUBSUOY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluoro-2-(trifluoromethyl)aniline | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.4267000000000003 | RDKit |
| Molar Refractivity | 35.81440000000001 | RDKit |
