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3-Pyridinemethanol
CAS: 100-55-0 | C6H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-55-0
Molecular Formula:
C6H7NO
Molecular Weight:
109.12799999999999 g/mol
Names and Synonyms:
3-Pyridinemethanol
5-(Hydroxymethyl)pyridine
3-(Hydroxymethyl)pyridine
3-Pyridylcarbinol
Nicotinyl alcohol
3-Pyridinemethanol
3-Pyridinylmethanol
Nu-2121
Pyridine-3-carbinol
3-Pyridyl carbinal
NSC 526046
β-Picolyl alcohol
3-Pyridylmethanol
β-Pyridinecarbinol
RO-1-5155
Roniacol
β-Pyridylcarbinol
Nicotinic alcohol
Identifiers:
SMILES:
OCc1cccnc1
InChI:
InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 109.12799999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 109.052763844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 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 | 0.5739 | RDKit |
| molecular_mass | 109.13 g/mol | Legacy Database |
| cas-boiling-point | 266 °C None | Legacy Database |
| cas-canonical-smile | OCC=1C=NC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=MVQVNTPHUGQQHK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -6.5 °C None | Legacy Database |
| cas-name | 3-Pyridinemethanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.159799999999994 | RDKit |
