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Molecule
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 Mass
- 123.15 g/mol
Identifiers
CAS Registry Number
5344-27-4
SMILES
OCCc1ccncc1
InChI Key
DWPYQDGDWBKJQL-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO/c9-6-3-7-1-4-8-5-2-7/h1-2,4-5,9H,3,6H2
Names and Synonyms
- 4-Pyridineethanol Synonym
- 4-Pyridineethanol Synonym
- 4-(2-Hydroxyethyl)pyridine Synonym
- 4-(β-Hydroxyethyl)pyridine Synonym
- 2-(4-Pyridyl)ethanol Synonym
- 2-(γ-Pyridyl)ethanol Synonym
- 2-(4-Pyridyl)-1-ethanol Synonym
- NSC 1096 Synonym
- 2-(4-Pyridinyl)ethanol Synonym
- 2-(Pyridin-4-yl)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.15 g/mol | CAS Common Chemistry |
| 123.15499999999997 g/mol | RDKit | |
| 123.155 g/mol | RDKit | |
| Canonical SMILES | OCCC=1C=CN=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO/c9-6-3-7-1-4-8-5-2-7/h1-2,4-5,9H,3,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DWPYQDGDWBKJQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 13.1-13.3 °C | CAS Common Chemistry |
| Name | 4-Pyridineethanol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| 33.12 Ų | RDKit | |
| 32.59 Ų | chempirical lib | |
| LogP | 0.6164 | RDKit |
| Molar Refractivity | 35.0268 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 123.068413908 g/mol | RDKit |
| Boiling Point | 146-147 °C @ 8 Torr | CAS Common Chemistry |
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 = 123.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO.
