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3-Fluoro-5-Iodopyridine
CAS: 757950-13-3 | C5H3FIN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
757950-13-3
Molecular Formula:
C5H3FIN
Molecular Mass:
222.99 g/mol
Names and Synonyms:
3-Fluoro-5-Iodopyridine
Pyridine, 3-fluoro-5-iodo-
3-Fluoro-5-iodopyridine
5-Fluoro-3-iodopyridine
Identifiers:
SMILES:
Fc1cncc(I)c1
InChI:
InChI=1S/C5H3FIN/c6-4-1-5(7)3-8-2-4/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 |
|---|
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 | 222.99 g/mol | CAS Common Chemistry |
| 222.988 g/mol | RDKit | |
| 222.929425316 g/mol | RDKit | |
| Canonical SMILES | FC1=CN=CC(I)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H3FIN/c6-4-1-5(7)3-8-2-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=MMJSSIRVEYQWMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Fluoro-5-iodopyridine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 1.8253 | RDKit |
| Molar Refractivity | 36.912000000000006 | RDKit |
