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3,5-Dichloro-2,6-Difluoro-4-Pyridinamine
CAS: 2840-00-8 | C5H2Cl2F2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2840-00-8
Molecular Formula:
C5H2Cl2F2N2
Molecular Mass:
198.99 g/mol
Names and Synonyms:
3,5-Dichloro-2,6-Difluoro-4-Pyridinamine
4-Pyridinamine, 3,5-dichloro-2,6-difluoro-
Pyridine, 4-amino-3,5-dichloro-2,6-difluoro-
3,5-Dichloro-2,6-difluoro-4-pyridinamine
4-Amino-3,5-dichloro-2,6-difluoropyridine
4-Amino-3,5-dichlorodifluoropyridine
3,5-Dichloro-2,6-difluoropyrid-4-ylamine
2,6-Difluoro-3,5-dichloro-4-aminopyridine
(3,5-Dichloro-2,6-difluoropyridin-4-yl)amine
Identifiers:
SMILES:
Nc1c(Cl)c(F)nc(F)c1Cl
InChI:
InChI=1S/C5H2Cl2F2N2/c6-1-3(10)2(7)5(9)11-4(1)8/h(H2,10,11)
Key Properties
Boiling Point
112-113 °C
CAS Common Chemistry
Melting Point
112-113 °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 | 198.99 g/mol | CAS Common Chemistry |
| 198.987 g/mol | RDKit | |
| 197.956309864 g/mol | RDKit | |
| Boiling Point | 112-113 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1N=C(F)C(Cl)=C(N)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C5H2Cl2F2N2/c6-1-3(10)2(7)5(9)11-4(1)8/h(H2,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=BEGINUFBBRTGBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112-113 °C | CAS Common Chemistry |
| Name | 3,5-Dichloro-2,6-difluoro-4-pyridinamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.91 Ų | RDKit |
| LogP | 2.2488 | RDKit |
| Molar Refractivity | 38.5854 | RDKit |
