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2,5-Difluoroaniline
CAS: 367-30-6 | C6H5F2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
367-30-6
Molecular Formula:
C6H5F2N
Molecular Weight:
129.10899999999998 g/mol
Names and Synonyms:
2,5-Difluoroaniline
NSC 3259
2,5-Difluorophenylamine
2,5-Difluoroaniline
2,5-Difluorobenzenamine
Aniline, 2,5-difluoro-
Benzenamine, 2,5-difluoro-
Identifiers:
SMILES:
Nc1cc(F)ccc1F
InChI:
InChI=1S/C6H5F2N/c7-4-1-2-5(8)6(9)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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 129.11 g/mol | Legacy Database |
| density | 1.29 g/cm³ | Legacy Database |
| cas-boiling-point | 84.5-85.8 °C @ Press: 30 Torr None | Legacy Database |
| cas-canonical-smile | FC1=CC=C(F)C(N)=C1 None | Legacy Database |
| cas-density | 1.28795 g/cm3 @ Temp: 17.2 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H5F2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2 None | Legacy Database |
| cas-inchi-key | InChIKey=YNOOQIUSYGWMSS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 134.5 °C None | Legacy Database |
| cas-name | 2,5-Difluoroaniline None | Legacy Database |
| LogP | 1.547 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 129.10899999999998 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.770400000000002 | RDKit |
