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3-Iodopyridine
CAS: 1120-90-7 | C5H4IN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1120-90-7
Molecular Formula:
C5H4IN
Molecular Mass:
205.00 g/mol
Names and Synonyms:
3-Iodopyridine
Pyridine, 3-iodo-
3-Iodopyridine
3-Pyridyl iodide
NSC 5076
Methanesulfonic acid, 1,1,1-trifluoro-, compd. with 3-iodopyridine (1:1)
Identifiers:
SMILES:
Ic1cccnc1
InChI:
InChI=1S/C5H4IN/c6-5-2-1-3-7-4-5/h1-4H
Key Properties
Boiling Point
40 °C @ Press: 2.03 Torr
CAS Common Chemistry
Melting Point
53.5 °C
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 | 205.00 g/mol | CAS Common Chemistry |
| 204.99800000000002 g/mol | RDKit | |
| 204.938847128 g/mol | RDKit | |
| Boiling Point | 40 °C @ Press: 2.03 Torr | CAS Common Chemistry |
| Canonical SMILES | IC=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4IN/c6-5-2-1-3-7-4-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=XDELKSRGBLWMBA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53.5 °C | CAS Common Chemistry |
| Name | 3-Iodopyridine | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.6861999999999997 | RDKit |
| Molar Refractivity | 36.954000000000015 | RDKit |
