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4-Pyridineethanol
CAS: 5344-27-4 | C7H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5344-27-4
Molecular Formula:
C7H9NO
Molecular Weight:
123.15499999999997 g/mol
Names and Synonyms:
4-Pyridineethanol
4-Pyridineethanol
4-(2-Hydroxyethyl)pyridine
4-(β-Hydroxyethyl)pyridine
2-(4-Pyridyl)ethanol
2-(γ-Pyridyl)ethanol
2-(4-Pyridyl)-1-ethanol
NSC 1096
2-(4-Pyridinyl)ethanol
2-(Pyridin-4-yl)ethan-1-ol
Identifiers:
SMILES:
OCCc1ccncc1
InChI:
InChI=1S/C7H9NO/c9-6-3-7-1-4-8-5-2-7/h1-2,4-5,9H,3,6H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 123.15 g/mol | Legacy Database |
| cas-boiling-point | 146-147 °C @ Press: 8 Torr None | Legacy Database |
| cas-canonical-smile | OCCC=1C=CN=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H9NO/c9-6-3-7-1-4-8-5-2-7/h1-2,4-5,9H,3,6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=DWPYQDGDWBKJQL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 13.1-13.3 °C None | Legacy Database |
| cas-name | 4-Pyridineethanol None | Legacy Database |
| LogP | 0.6164 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 123.15499999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 123.068413908 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.0268 | RDKit |
