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Molecule
3-Fluoro-5-Iodopyridine
CAS: 757950-13-3 · C5H3FIN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 757950-13-3
- Molecular Formula
- C5H3FIN
- Molecular Mass
- 222.99 g/mol
Identifiers
CAS Registry Number
757950-13-3
SMILES
Fc1cncc(I)c1
InChI Key
MMJSSIRVEYQWMU-UHFFFAOYSA-N
InChI
InChI=1S/C5H3FIN/c6-4-1-5(7)3-8-2-4/h1-3H
Names and Synonyms
- 3-Fluoro-5-Iodopyridine Systematic Name
- Pyridine, 3-fluoro-5-iodo- Synonym
- 3-Fluoro-5-iodopyridine Synonym
- 5-Fluoro-3-iodopyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.99 g/mol | CAS Common Chemistry |
| 222.988 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 |
| 12.36 Ų | chempirical lib | |
| LogP | 1.8253 | RDKit |
| 1.79 | chempirical lib | |
| Molar Refractivity | 36.912000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 222.929425316 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 222.99 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H3FIN.
