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2,6-Difluoroaniline
CAS: 5509-65-9 | C6H5F2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5509-65-9
Molecular Formula:
C6H5F2N
Molecular Mass:
129.11 g/mol
Names and Synonyms:
2,6-Difluoroaniline
Benzenamine, 2,6-difluoro-
Aniline, 2,6-difluoro-
2,6-Difluorobenzenamine
2,6-Difluoroaniline
NSC 127234
2,6-Difluorobenzeneamine
2,6-Difluorophenylamine
Identifiers:
SMILES:
Nc1c(F)cccc1F
InChI:
InChI=1S/C6H5F2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2
Key Properties
Boiling Point
51-52 °C @ Press: 15 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | |
| Boiling Point | 51-52 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=CC(F)=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H5F2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ODUZJBKKYBQIBX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-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 |
