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2,4-Difluoroaniline
CAS: 367-25-9 | C6H5F2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
367-25-9
Molecular Formula:
C6H5F2N
Molecular Weight:
129.109 g/mol
Names and Synonyms:
2,4-Difluoroaniline
NSC 10297
2,4-Difluorophenylamine
2,4-Difluoroaniline
2,4-Difluorobenzenamine
Aniline, 2,4-difluoro-
Benzenamine, 2,4-difluoro-
Identifiers:
SMILES:
Nc1ccc(F)cc1F
InChI:
InChI=1S/C6H5F2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 129.109 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.0390056 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.547 | RDKit |
| molecular_mass | 129.11 g/mol | Legacy Database |
| cas-boiling-point | 170 °C None | Legacy Database |
| cas-canonical-smile | FC1=CC=C(N)C(F)=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H5F2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 None | Legacy Database |
| cas-inchi-key | InChIKey=CEPCPXLLFXPZGW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -7.5 °C None | Legacy Database |
| cas-name | 2,4-Difluoroaniline None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.770400000000002 | RDKit |
