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2-Fluoro-5-Nitropyridine
CAS: 456-24-6 | C5H3FN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
456-24-6
Molecular Formula:
C5H3FN2O2
Molecular Weight:
142.089 g/mol
Names and Synonyms:
2-Fluoro-5-Nitropyridine
NSC 26280
2-Fluoro-5-nitropyridine
Pyridine, 2-fluoro-5-nitro-
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(F)nc1
InChI:
InChI=1S/C5H3FN2O2/c6-5-2-1-4(3-7-5)8(9)10/h1-3H
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 |
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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
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 142.089 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 142.017855556 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 3 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 1 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 56.03 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 1.1289 | RDKit |
molecular_mass | 142.09 g/mol | Legacy Database |
density | 1.41 g/cm³ | Legacy Database |
cas-boiling-point | 79-81 °C @ Press: 5-6 Torr None | Legacy Database |
cas-canonical-smile | O=N(=O)C1=CN=C(F)C=C1 None | Legacy Database |
cas-density | 1.410 g/cm3 @ Temp: 23 °C None | Legacy Database |
cas-inchi | InChI=1S/C5H3FN2O2/c6-5-2-1-4(3-7-5)8(9)10/h1-3H None | Legacy Database |
cas-inchi-key | InChIKey=XOZAJNLUAODXSP-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 19-21 °C None | Legacy Database |
cas-name | 2-Fluoro-5-nitropyridine None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 30.8494 | RDKit |