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4-(Trifluoromethoxy)Aniline
CAS: 461-82-5 | C7H6F3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
461-82-5
Molecular Formula:
C7H6F3NO
Molecular Mass:
177.13 g/mol
Names and Synonyms:
4-(Trifluoromethoxy)Aniline
Benzenamine, 4-(trifluoromethoxy)-
p-Anisidine, α,α,α-trifluoro-
4-(Trifluoromethoxy)benzenamine
p-(Trifluoromethoxy)aniline
4-(Trifluoromethoxy)aniline
α,α,α-Trifluoro-p-anisidine
p-Trifluoromethoxyphenylamine
(4-(Trifluoromethoxy)phenyl)amine
4-Trifluoromethoxybenzeneamine
1-Amino-4-(trifluoromethoxy)benzene
4-[(Trifluoromethyl)oxy]aniline
Identifiers:
SMILES:
Nc1ccc(OC(F)(F)F)cc1
InChI:
InChI=1S/C7H6F3NO/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H,11H2
Key Properties
Boiling Point
73-75 °C @ Press: 10 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 |
|---|
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 | 177.13 g/mol | CAS Common Chemistry |
| 177.125 g/mol | RDKit | |
| 177.040148472 g/mol | RDKit | |
| Boiling Point | 73-75 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)OC1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6F3NO/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XUJFOSLZQITUOI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Trifluoromethoxy)aniline | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 2.1673999999999998 | RDKit |
| Molar Refractivity | 37.53740000000001 | RDKit |
