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2-Iodo-6-Methyl-3-Pyridinol
CAS: 23003-30-7 | C6H6INO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23003-30-7
Molecular Formula:
C6H6INO
Molecular Mass:
235.02 g/mol
Names and Synonyms:
2-Iodo-6-Methyl-3-Pyridinol
3-Pyridinol, 2-iodo-6-methyl-
2-Iodo-6-methyl-3-pyridinol
2-Iodo-3-hydroxy-6-methylpyridine
2-Iodo-6-methylpyridine-3-ol
3-Hydroxy-2-iodo-6-methylpyridine
6-Iodo-2-picolin-5-ol
2-Methyl-6-iodo-5-hydroxypyridine
6-Iodo-2-methylpyridin-5-ol
Identifiers:
SMILES:
Cc1ccc(O)c(I)n1
InChI:
InChI=1S/C6H6INO/c1-4-2-3-5(9)6(7)8-4/h2-3,9H,1H3
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 | 235.02 g/mol | CAS Common Chemistry |
| 235.024 g/mol | RDKit | |
| 234.949411812 g/mol | RDKit | |
| Canonical SMILES | IC=1N=C(C=CC1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6INO/c1-4-2-3-5(9)6(7)8-4/h2-3,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HRZOWBGCOJWHDY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Iodo-6-methyl-3-pyridinol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| LogP | 1.7002199999999998 | RDKit |
| Molar Refractivity | 43.35580000000001 | RDKit |
