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Molecule
2-Iodo-5-(Trifluoromethyl)Pyridine
CAS: 100366-75-4 · C6H3F3IN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100366-75-4
- Molecular Formula
- C6H3F3IN
- Molecular Mass
- 273.00 g/mol
Identifiers
CAS Registry Number
100366-75-4
SMILES
FC(F)(F)c1ccc(I)nc1
InChI Key
WSEVWIIOEQZEOU-UHFFFAOYSA-N
InChI
InChI=1S/C6H3F3IN/c7-6(8,9)4-1-2-5(10)11-3-4/h1-3H
Names and Synonyms
- 2-Iodo-5-(Trifluoromethyl)Pyridine Systematic Name
- Pyridine, 2-iodo-5-(trifluoromethyl)- Synonym
- 2-Iodo-5-(trifluoromethyl)pyridine Synonym
- 2-Iodo-5-trifluoromethylpyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.00 g/mol | CAS Common Chemistry |
| 272.995 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CN=C(I)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3F3IN/c7-6(8,9)4-1-2-5(10)11-3-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=WSEVWIIOEQZEOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82-83 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | 2-Iodo-5-(trifluoromethyl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.705 | RDKit |
| 2.76 | chempirical lib | |
| Molar Refractivity | 41.95600000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 272.92623175600005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
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MW = 273.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3F3IN.
