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Molecule
6-Chloro-2-Iodo-3-Pyridinol
CAS: 188057-26-3 · C5H3ClINO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 188057-26-3
- Molecular Formula
- C5H3ClINO
- Molecular Mass
- 255.44 g/mol
Identifiers
CAS Registry Number
188057-26-3
SMILES
Oc1ccc(Cl)nc1I
InChI Key
FWIMPBYPMQSSCD-UHFFFAOYSA-N
InChI
InChI=1S/C5H3ClINO/c6-4-2-1-3(9)5(7)8-4/h1-2,9H
Names and Synonyms
- 6-Chloro-2-Iodo-3-Pyridinol Systematic Name
- 3-Pyridinol, 6-chloro-2-iodo- Synonym
- 6-Chloro-2-iodo-3-pyridinol Synonym
- 6-Chloro-2-iodo-3-hydroxypyridine Synonym
- 3-Hydroxy-6-chloro-2-iodopyridine Synonym
- 6-Chloro-2-iodopyridin-3-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.44 g/mol | CAS Common Chemistry |
| 255.442 g/mol | RDKit | |
| 255.439 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(I)C(O)=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H3ClINO/c6-4-2-1-3(9)5(7)8-4/h1-2,9H | CAS Common Chemistry |
| InChI Key | InChIKey=FWIMPBYPMQSSCD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Chloro-2-iodo-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 |
| 33.12 Ų | RDKit | |
| 32.59 Ų | chempirical lib | |
| LogP | 2.0452 | RDKit |
| Molar Refractivity | 43.628800000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 254.894789396 g/mol | RDKit |
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 = 255.44 g/mol. Edit any field — others recompute live.
