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2,3,4-Trifluoroaniline
CAS: 3862-73-5 | C6H4F3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3862-73-5
Molecular Formula:
C6H4F3N
Molecular Mass:
147.10 g/mol
Names and Synonyms:
2,3,4-Trifluoroaniline
Benzenamine, 2,3,4-trifluoro-
Aniline, 2,3,4-trifluoro-
2,3,4-Trifluorobenzenamine
2,3,4-Trifluoroaniline
2,3,4-Trifluorophenylamine
Identifiers:
SMILES:
Nc1ccc(F)c(F)c1F
InChI:
InChI=1S/C6H4F3N/c7-3-1-2-4(10)6(9)5(3)8/h1-2H,10H2
Key Properties
Boiling Point
46 °C @ Press: 5 Torr
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 | 147.10 g/mol | CAS Common Chemistry |
| 147.09900000000002 g/mol | RDKit | |
| 147.029583788 g/mol | RDKit | |
| Boiling Point | 46 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(N)C(F)=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H4F3N/c7-3-1-2-4(10)6(9)5(3)8/h1-2H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WRDGNXCXTDDYBZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3,4-Trifluoroaniline | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.6861000000000002 | RDKit |
| Molar Refractivity | 30.728400000000004 | RDKit |
