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2-Iodo-5-(Trifluoromethyl)Pyridine
CAS: 100366-75-4 | C6H3F3IN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100366-75-4
Molecular Formula:
C6H3F3IN
Molecular Mass:
273.00 g/mol
Names and Synonyms:
2-Iodo-5-(Trifluoromethyl)Pyridine
Pyridine, 2-iodo-5-(trifluoromethyl)-
2-Iodo-5-(trifluoromethyl)pyridine
2-Iodo-5-trifluoromethylpyridine
Identifiers:
SMILES:
FC(F)(F)c1ccc(I)nc1
InChI:
InChI=1S/C6H3F3IN/c7-6(8,9)4-1-2-5(10)11-3-4/h1-3H
Key Properties
Melting Point
82-83 °C @ Solvent: Hexane
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 | 273.00 g/mol | CAS Common Chemistry |
| 272.995 g/mol | RDKit | |
| 272.92623175600005 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 |
| LogP | 2.705 | RDKit |
| Molar Refractivity | 41.95600000000001 | RDKit |
