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Molecule
3-Iodo-2-Methoxypyridine
CAS: 112197-15-6 · C6H6INO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112197-15-6
- Molecular Formula
- C6H6INO
- Molecular Mass
- 235.02 g/mol
Identifiers
CAS Registry Number
112197-15-6
SMILES
COc1ncccc1I
InChI Key
BXCHJERCAUZLOE-UHFFFAOYSA-N
InChI
InChI=1S/C6H6INO/c1-9-6-5(7)3-2-4-8-6/h2-4H,1H3
Names and Synonyms
- 3-Iodo-2-Methoxypyridine Synonym
- Pyridine, 3-iodo-2-methoxy- Synonym
- 3-Iodo-2-methoxypyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.02 g/mol | CAS Common Chemistry |
| 235.02399999999997 g/mol | RDKit | |
| 235.024 g/mol | RDKit | |
| Canonical SMILES | IC1=CC=CN=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C6H6INO/c1-9-6-5(7)3-2-4-8-6/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BXCHJERCAUZLOE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 66 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | 3-Iodo-2-methoxypyridine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 22.12 Ų | RDKit |
| 21.59 Ų | chempirical lib | |
| LogP | 1.6948 | RDKit |
| 1.61 | chempirical lib | |
| Molar Refractivity | 43.506000000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 234.949411812 g/mol | RDKit |
| Boiling Point | 85 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 235.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6INO.
