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2,4,5-Trifluoroaniline
CAS: 367-34-0 | C6H4F3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
367-34-0
Molecular Formula:
C6H4F3N
Molecular Weight:
147.099 g/mol
Names and Synonyms:
2,4,5-Trifluoroaniline
2,4,5-Trifluorophenylamine
NSC 10289
2,4,5-Trifluoroaniline
2,4,5-Trifluorobenzenamine
Aniline, 2,4,5-trifluoro-
Benzenamine, 2,4,5-trifluoro-
Identifiers:
SMILES:
Nc1cc(F)c(F)cc1F
InChI:
InChI=1S/C6H4F3N/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,10H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 147.10 g/mol | Legacy Database |
| cas-canonical-smile | FC=1C=C(F)C(N)=CC1F None | Legacy Database |
| cas-inchi | InChI=1S/C6H4F3N/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,10H2 None | Legacy Database |
| cas-inchi-key | InChIKey=QMYVWJVVVMIBMM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 60 °C None | Legacy Database |
| cas-name | 2,4,5-Trifluoroaniline None | Legacy Database |
| LogP | 1.6861000000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.099 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.029583788 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.728400000000004 | RDKit |
