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2-Pyridinol
CAS: 72762-00-6 | C5H5NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
72762-00-6
Molecular Formula:
C5H5NO
Molecular Weight:
95.101 g/mol
Names and Synonyms:
2-Pyridinol
Synonym
2-Pyridinol
Synonym
Identifiers:
SMILES:
Oc1ccccn1
InChI:
InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)
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
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 95.101 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 95.03711378 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.7871999999999999 | RDKit |
| molecular_mass | 95.10 g/mol | Legacy Database |
| cas-canonical-smile | OC1=NC=CC=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=UBQKCCHYAOITMY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 107.8 °C None | Legacy Database |
| cas-name | 2-Pyridinol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.90179999999999 | RDKit |