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3-(Trifluoromethyl)Aniline
CAS: 98-16-8 | C7H6F3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-16-8
Molecular Formula:
C7H6F3N
Molecular Mass:
161.13 g/mol
Names and Synonyms:
3-(Trifluoromethyl)Aniline
Benzenamine, 3-(trifluoromethyl)-
m-Toluidine, α,α,α-trifluoro-
3-(Trifluoromethyl)benzenamine
α,α,α-Trifluoro-m-toluidine
m-Aminobenzotrifluoride
3-(Trifluoromethyl)aniline
m-(Trifluoromethyl)aniline
m-Amino-α,α,α-trifluorotoluene
3-Aminobenzotrifluoride
1-Amino-3-(trifluoromethyl)benzene
m-Aminobenzal fluoride
3-Amino-α,α,α-trifluorotoluene
m-Trifluoromethylaniline
3-(Trifluoromethyl)phenylamine
NSC 4540
Identifiers:
SMILES:
Nc1cccc(C(F)(F)F)c1
InChI:
InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2
Key Properties
Boiling Point
187.5 °C @ Press: 764 Torr
CAS Common Chemistry
Melting Point
5.5 °C
CAS Common Chemistry
Density
1.30 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 |
| 161.126 g/mol | RDKit | |
| 161.045233852 g/mol | RDKit | |
| Density | 1.30 g/cm³ | CAS Common Chemistry |
| 1.2954 g/cm3 @ Temp: 204 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-(Trifluoromethyl)aniline | CAS Common Chemistry |
| Boiling Point | 187.5 °C @ Press: 764 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C=1C=CC=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VIUDTWATMPPKEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 5.5 °C | CAS Common Chemistry |
| Name | 3-(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 |
