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4-(Trifluoromethyl)Aniline
CAS: 455-14-1 | C7H6F3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
455-14-1
Molecular Formula:
C7H6F3N
Molecular Mass:
161.13 g/mol
Names and Synonyms:
4-(Trifluoromethyl)Aniline
Benzenamine, 4-(trifluoromethyl)-
p-Toluidine, α,α,α-trifluoro-
4-(Trifluoromethyl)benzenamine
p-Aminobenzotrifluoride
p-(Trifluoromethyl)aniline
α,α,α-Trifluoro-p-toluidine
p-Amino-α,α,α-trifluorotoluene
4-(Trifluoromethyl)aniline
4-Aminobenzotrifluoride
4-Amino-α,α,α-benzotrifluoride
(4-(Trifluoromethyl)phenyl)amine
NSC 10337
p-Trifluoromethylphenylamine
1-Amino-4-(trifluoromethyl)benzene
Identifiers:
SMILES:
Nc1ccc(C(F)(F)F)cc1
InChI:
InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2
Key Properties
Boiling Point
117.5 °C
CAS Common Chemistry
Melting Point
38 °C
CAS Common Chemistry
Density
1.28 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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 | 161.13 g/mol | CAS Common Chemistry |
| 161.12600000000003 g/mol | RDKit | |
| 161.045233852 g/mol | RDKit | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.283 g/cm3 @ Temp: 27 °C | CAS Common Chemistry | |
| Boiling Point | 117.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ODGIMMLDVSWADK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 38 °C | CAS Common Chemistry |
| Name | 4-(Trifluoromethyl)aniline | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.2876000000000003 | RDKit |
| Molar Refractivity | 35.856400000000015 | RDKit |
