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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 Mass:
129.11 g/mol
Names and Synonyms:
2,5-Difluoroaniline
Benzenamine, 2,5-difluoro-
Aniline, 2,5-difluoro-
2,5-Difluorobenzenamine
2,5-Difluoroaniline
NSC 3259
2,5-Difluorophenylamine
Identifiers:
SMILES:
Nc1cc(F)ccc1F
InChI:
InChI=1S/C6H5F2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2
Key Properties
Boiling Point
84.5-85.8 °C @ Press: 30 Torr
CAS Common Chemistry
Melting Point
134.5 °C
CAS Common Chemistry
Density
1.29 g/cm³
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 |
| 129.10899999999998 g/mol | RDKit | |
| 129.0390056 g/mol | RDKit | |
| Density | 1.29 g/cm³ | CAS Common Chemistry |
| 1.28795 g/cm3 @ Temp: 17.2 °C | CAS Common Chemistry | |
| Boiling Point | 84.5-85.8 °C @ Press: 30 Torr | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(F)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5F2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YNOOQIUSYGWMSS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 134.5 °C | CAS Common Chemistry |
| Name | 2,5-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 |
