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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 Mass:
129.11 g/mol
Names and Synonyms:
2,4-Difluoroaniline
Benzenamine, 2,4-difluoro-
Aniline, 2,4-difluoro-
2,4-Difluorobenzenamine
2,4-Difluoroaniline
2,4-Difluorophenylamine
NSC 10297
Identifiers:
SMILES:
Nc1ccc(F)cc1F
InChI:
InChI=1S/C6H5F2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2
Key Properties
Boiling Point
170 °C
CAS Common Chemistry
Melting Point
-7.5 °C
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 | 129.11 g/mol | CAS Common Chemistry |
| 129.109 g/mol | RDKit | |
| 129.0390056 g/mol | RDKit | |
| Boiling Point | 170 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(N)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5F2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CEPCPXLLFXPZGW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -7.5 °C | CAS Common Chemistry |
| Name | 2,4-Difluoroaniline | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.547 | RDKit |
| Molar Refractivity | 30.770400000000002 | RDKit |
