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Molecule
2-Iodo-3-Pyridinol
CAS: 40263-57-8 · C5H4INO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 40263-57-8
- Molecular Formula
- C5H4INO
- Molecular Mass
- 221.00 g/mol
Identifiers
CAS Registry Number
40263-57-8
SMILES
Oc1cccnc1I
InChI Key
HJBGMPCMSWJZNH-UHFFFAOYSA-N
InChI
InChI=1S/C5H4INO/c6-5-4(8)2-1-3-7-5/h1-3,8H
Names and Synonyms
- 2-Iodo-3-Pyridinol Synonym
- 3-Pyridinol, 2-iodo- Synonym
- 2-Iodo-3-pyridinol Synonym
- 2-Iodo-3-hydroxypyridine Synonym
- 3-Hydroxy-2-iodopyridine Synonym
- NSC 103161 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.00 g/mol | CAS Common Chemistry |
| 220.997 g/mol | RDKit | |
| Canonical SMILES | IC1=NC=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C5H4INO/c6-5-4(8)2-1-3-7-5/h1-3,8H | CAS Common Chemistry |
| InChI Key | InChIKey=HJBGMPCMSWJZNH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 2-Iodo-3-pyridinol | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 |
| 33.12 Ų | RDKit | |
| 32.59 Ų | chempirical lib | |
| LogP | 1.3918 | RDKit |
| Molar Refractivity | 38.61880000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 220.933761748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 221.00 g/mol. Edit any field — others recompute live.
